_publ_section_title Structural and electrical properties of calcium and strontrium hydrides #============================================================================= data_global #============================================================================= # PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name John T.S. Irvine # Name of author for correspondence _publ_contact_author_address University of St Andrews # Address of author for correspondence School of Chemistry North Haugh St Andrews KY16 9ST, Fife, UK _publ_contact_author_email jtsi@st-andrews.ac.uk _publ_contact_author_phone +441334463817 _publ_requested_journal Journal of Materials Chemistry # Definition of non standard CIF items (Reliability indices used in FULLPROF) loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_info _publ_manuscript_incl_extra_defn # Name Explanation Standard? # ------ ----------- --------- '_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no '_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no '_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no #============================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title Structural and electrical properties of calcium and strontrium hydrides ; ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address #<--'Last name, first name' 'Maarten C. Verbraeken' a 'University of St Andrews, School of Chemistry, North Haugh, St Andrews, KY16 9ST, UK' 'Emmanuelle Suard' b 'Institut Laue Langevin, 6 Rue Jules Horowitz, F-38042 Grenoble Cedex 9, France' 'John T.S. Irvine' a 'University of St Andrews, School of Chemistry, North Haugh, St Andrews, KY16 9ST, UK' #============================================================================= # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================= #============================================================================= # If more than one structure is reported, the remaining sections should be # completed per structure. For each data set, replace the '?' in the # data_? line below by a unique identifier. data_CaD2 #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common Calcium deuteride _chemical_formula_moiety ? _chemical_formula_structural CaD2 _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum Ca1 D2 _chemical_formula_weight 44.10 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Ca 0.47000 V.F._Sears_Neutron_News_3_26_(1992) D 0.66710 V.F._Sears_Neutron_News_3_26_(1992) #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P N M A' _symmetry_space_group_name_Hall '-P 2ac 2n' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' 'x,y,z' 'x+1/2,-y+1/2,-z+1/2' '-x,y+1/2,-z' '-x+1/2,-y,z+1/2' '-x,-y,-z' '-x+1/2,y+1/2,z+1/2' 'x,-y+1/2,z' 'x+1/2,y,-z+1/2' _cell_length_a 5.94547(8) _cell_length_b 3.59174(5) _cell_length_c 6.79969(11) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 145.205(4) _cell_formula_units_Z 4 _cell_measurement_temperature 298 ; ? ; #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ILL, Grenoble _diffrn_ambient_temperature 298 _diffrn_source 'nuclear reactor' _diffrn_radiation_type 'Constant Wavelength Neutron Diffraction' _diffrn_radiation_wavelength 1.90946 _diffrn_source_type D1A, ILL Grenoble # Put here the diffractometer and site _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method step # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 3160 _pd_meas_2theta_range_min 0.00000 _pd_meas_2theta_range_max 157.95000 _pd_meas_2theta_range_inc 0.050016 #============================================================================= # 8. REFINEMENT DATA # The next three items are given as text. _pd_proc_ls_profile_function pseudo-voigt _pd_proc_ls_background_function Linear interpolation between a set of background points # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 4.2408 _pd_proc_ls_prof_wR_factor 5.1693 _pd_proc_ls_prof_wR_expected 3.6973 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 11.4607 _pd_proc_ls_prof_cwR_factor 10.1113 _pd_proc_ls_prof_cwR_expected 7.2321 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 1.9547 _pd_proc_ls_prof_echi2 2.1563 # Items related to LS refinement _refine_ls_R_I_factor 4.7725 _refine_ls_number_reflns 97 _refine_ls_number_parameters 30 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 0.9036 _pd_proc_2theta_range_max 158.8536 _pd_proc_2theta_range_inc 0.050016 _pd_proc_wavelength 1.909458 # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions 0.00 - 5.00 # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Ca 0.2407(3) 0.25000 0.1094(2) 0.0070(8) 1.00000 Uiso Ca D1 0.3553(2) 0.25000 0.42652(19) 0.0147(5) 0.987(11) Uiso D D2 0.9749(2) 0.25000 0.67558(17) 0.0168(6) 0.926(10) Uiso D # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Ca 0.0058(9) 0.0089(10) 0.0065(11) 0.00000 -0.0013(6) 0.00000 Ca D1 0.0189(8) 0.0136(8) 0.0116(7) 0.00000 0.0013(6) 0.00000 D D2 0.0136(8) 0.0226(7) 0.0142(8) 0.00000 -0.0023(6) 0.00000 D #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ca D1 2.261(2) Ca D1 2.304(2) Ca D1 2.258(1) Ca D2 2.386(2) Ca D2 2.647(1) Ca D2 2.507(2) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle D1 Ca D1 113.62(10) D1 Ca D1 126.97(9) D1 Ca D1 71.96(7) D1 Ca D1 105.39(4) D1 Ca D2 126.76(10) D1 Ca D2 67.62(7) D1 Ca D2 68.02(7) D1 Ca D2 119.62(10) D1 Ca D2 64.98(7) D1 Ca D2 133.60(9) D1 Ca D2 72.56(7) D1 Ca D2 69.03(6) D1 Ca D2 136.18(6) D1 Ca D2 72.52(7) D1 Ca D2 147.04(7) D2 Ca D2 136.99(9) D2 Ca D2 75.65(7) D2 Ca D2 85.45(4) D2 Ca D2 75.02(6) D2 Ca D2 135.51(6) D2 Ca D2 91.49(5) #============================================================================= #===END #============================================================================= data_CaO #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common Calcium oxide _chemical_formula_moiety ? _chemical_formula_structural CaO _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum Ca1 O1 _chemical_formula_weight 56.08 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source CA 0.47000 V.F._Sears_Neutron_News_3_26_(1992) O 0.58030 V.F._Sears_Neutron_News_3_26_(1992) #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Cubic _symmetry_space_group_name_H-M 'F M 3 M' _symmetry_space_group_name_Hall '-F 4 2 3' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' 'x,y,z' 'x,-y,-z' '-x,y,-z' '-x,-y,z' 'y,z,x' '-y,-z,x' 'y,-z,-x' '-y,z,-x' 'z,x,y' '-z,x,-y' '-z,-x,y' 'z,-x,-y' 'y,x,z' '-y,x,-z' 'y,-x,-z' '-y,-x,z' 'z,y,x' '-z,-y,x' '-z,y,-x' 'z,-y,-x' 'x,z,y' 'x,-z,-y' '-x,-z,y' '-x,z,-y' '-x,-y,-z' '-x,y,z' 'x,-y,z' 'x,y,-z' '-y,-z,-x' 'y,z,-x' '-y,z,x' 'y,-z,x' '-z,-x,-y' 'z,-x,y' 'z,x,-y' '-z,x,y' '-y,-x,-z' 'y,-x,z' '-y,x,z' 'y,x,-z' '-z,-y,-x' 'z,y,-x' 'z,-y,x' '-z,y,x' '-x,-z,-y' '-x,z,y' 'x,z,-y' 'x,-z,y' 'x+1/2,y+1/2,z' 'x+1/2,-y+1/2,-z' '-x+1/2,y+1/2,-z' '-x+1/2,-y+1/2,z' 'y+1/2,z+1/2,x' '-y+1/2,-z+1/2,x' 'y+1/2,-z+1/2,-x' '-y+1/2,z+1/2,-x' 'z+1/2,x+1/2,y' '-z+1/2,x+1/2,-y' '-z+1/2,-x+1/2,y' 'z+1/2,-x+1/2,-y' 'y+1/2,x+1/2,z' '-y+1/2,x+1/2,-z' 'y+1/2,-x+1/2,-z' '-y+1/2,-x+1/2,z' 'z+1/2,y+1/2,x' '-z+1/2,-y+1/2,x' '-z+1/2,y+1/2,-x' 'z+1/2,-y+1/2,-x' 'x+1/2,z+1/2,y' 'x+1/2,-z+1/2,-y' '-x+1/2,-z+1/2,y' '-x+1/2,z+1/2,-y' '-x+1/2,-y+1/2,-z' '-x+1/2,y+1/2,z' 'x+1/2,-y+1/2,z' 'x+1/2,y+1/2,-z' '-y+1/2,-z+1/2,-x' 'y+1/2,z+1/2,-x' '-y+1/2,z+1/2,x' 'y+1/2,-z+1/2,x' '-z+1/2,-x+1/2,-y' 'z+1/2,-x+1/2,y' 'z+1/2,x+1/2,-y' '-z+1/2,x+1/2,y' '-y+1/2,-x+1/2,-z' 'y+1/2,-x+1/2,z' '-y+1/2,x+1/2,z' 'y+1/2,x+1/2,-z' '-z+1/2,-y+1/2,-x' 'z+1/2,y+1/2,-x' 'z+1/2,-y+1/2,x' '-z+1/2,y+1/2,x' '-x+1/2,-z+1/2,-y' '-x+1/2,z+1/2,y' 'x+1/2,z+1/2,-y' 'x+1/2,-z+1/2,y' 'x+1/2,y,z+1/2' 'x+1/2,-y,-z+1/2' '-x+1/2,y,-z+1/2' '-x+1/2,-y,z+1/2' 'y+1/2,z,x+1/2' '-y+1/2,-z,x+1/2' 'y+1/2,-z,-x+1/2' '-y+1/2,z,-x+1/2' 'z+1/2,x,y+1/2' '-z+1/2,x,-y+1/2' '-z+1/2,-x,y+1/2' 'z+1/2,-x,-y+1/2' 'y+1/2,x,z+1/2' '-y+1/2,x,-z+1/2' 'y+1/2,-x,-z+1/2' '-y+1/2,-x,z+1/2' 'z+1/2,y,x+1/2' '-z+1/2,-y,x+1/2' '-z+1/2,y,-x+1/2' 'z+1/2,-y,-x+1/2' 'x+1/2,z,y+1/2' 'x+1/2,-z,-y+1/2' '-x+1/2,-z,y+1/2' '-x+1/2,z,-y+1/2' '-x+1/2,-y,-z+1/2' '-x+1/2,y,z+1/2' 'x+1/2,-y,z+1/2' 'x+1/2,y,-z+1/2' '-y+1/2,-z,-x+1/2' 'y+1/2,z,-x+1/2' '-y+1/2,z,x+1/2' 'y+1/2,-z,x+1/2' '-z+1/2,-x,-y+1/2' 'z+1/2,-x,y+1/2' 'z+1/2,x,-y+1/2' '-z+1/2,x,y+1/2' '-y+1/2,-x,-z+1/2' 'y+1/2,-x,z+1/2' '-y+1/2,x,z+1/2' 'y+1/2,x,-z+1/2' '-z+1/2,-y,-x+1/2' 'z+1/2,y,-x+1/2' 'z+1/2,-y,x+1/2' '-z+1/2,y,x+1/2' '-x+1/2,-z,-y+1/2' '-x+1/2,z,y+1/2' 'x+1/2,z,-y+1/2' 'x+1/2,-z,y+1/2' 'x,y+1/2,z+1/2' 'x,-y+1/2,-z+1/2' '-x,y+1/2,-z+1/2' '-x,-y+1/2,z+1/2' 'y,z+1/2,x+1/2' '-y,-z+1/2,x+1/2' 'y,-z+1/2,-x+1/2' '-y,z+1/2,-x+1/2' 'z,x+1/2,y+1/2' '-z,x+1/2,-y+1/2' '-z,-x+1/2,y+1/2' 'z,-x+1/2,-y+1/2' 'y,x+1/2,z+1/2' '-y,x+1/2,-z+1/2' 'y,-x+1/2,-z+1/2' '-y,-x+1/2,z+1/2' 'z,y+1/2,x+1/2' '-z,-y+1/2,x+1/2' '-z,y+1/2,-x+1/2' 'z,-y+1/2,-x+1/2' 'x,z+1/2,y+1/2' 'x,-z+1/2,-y+1/2' '-x,-z+1/2,y+1/2' '-x,z+1/2,-y+1/2' '-x,-y+1/2,-z+1/2' '-x,y+1/2,z+1/2' 'x,-y+1/2,z+1/2' 'x,y+1/2,-z+1/2' '-y,-z+1/2,-x+1/2' 'y,z+1/2,-x+1/2' '-y,z+1/2,x+1/2' 'y,-z+1/2,x+1/2' '-z,-x+1/2,-y+1/2' 'z,-x+1/2,y+1/2' 'z,x+1/2,-y+1/2' '-z,x+1/2,y+1/2' '-y,-x+1/2,-z+1/2' 'y,-x+1/2,z+1/2' '-y,x+1/2,z+1/2' 'y,x+1/2,-z+1/2' '-z,-y+1/2,-x+1/2' 'z,y+1/2,-x+1/2' 'z,-y+1/2,x+1/2' '-z,y+1/2,x+1/2' '-x,-z+1/2,-y+1/2' '-x,z+1/2,y+1/2' 'x,z+1/2,-y+1/2' 'x,-z+1/2,y+1/2' _cell_length_a 4.81072(13) _cell_length_b 4.81072(13) _cell_length_c 4.81072(13) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 111.334(5) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _cell_special_details ; ? ; #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ILL, Grenoble ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature 298 _diffrn_source 'nuclear reactor' _diffrn_radiation_type 'Constant Wavelength Neutron Diffraction' _diffrn_radiation_wavelength 1.90946 _diffrn_source_type D1A, ILL Grenoble # Put here the diffractometer and site _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method step # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 0 _pd_meas_2theta_range_min 0.00000 _pd_meas_2theta_range_max 157.95000 _pd_meas_2theta_range_inc 0.050016 #============================================================================= # 8. REFINEMENT DATA # The next three items are given as text. _pd_proc_ls_profile_function pseudo-voigt _pd_proc_ls_background_function linear interpolation between a set of background points ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 4.2408 _pd_proc_ls_prof_wR_factor 5.1693 _pd_proc_ls_prof_wR_expected 3.6973 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 11.4607 _pd_proc_ls_prof_cwR_factor 10.1113 _pd_proc_ls_prof_cwR_expected 7.2321 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 1.9547 _pd_proc_ls_prof_echi2 2.1563 # Items related to LS refinement _refine_ls_R_I_factor 3.9871 _refine_ls_number_reflns 9 _refine_ls_number_parameters 30 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 0.9036 _pd_proc_2theta_range_max 158.8536 _pd_proc_2theta_range_inc 0.050016 _pd_proc_wavelength 1.909458 # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions 0.00 - 5.00 # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Ca 0.00000 0.00000 0.00000 0.003(3) 1.00000 Uiso CA O 0.50000 0.50000 0.50000 0.005(3) 1.00000 Uiso O # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ca O 2.40536(7) #============================================================================= #===END #============================================================================= data_Ca1-xNaxD2-y #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural Ca0.999Na0.001D1.82 _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum Ca0.999 Na0.001 D1.82 _chemical_formula_weight 43.72 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Ca 0.47000 V.F._Sears_Neutron_News_3_26_(1992) Na 0.36300 V.F._Sears_Neutron_News_3_26_(1992) D 0.66710 V.F._Sears_Neutron_News_3_26_(1992) #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P N M A' _symmetry_space_group_name_Hall '-P 2ac 2n' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' 'x,y,z' 'x+1/2,-y+1/2,-z+1/2' '-x,y+1/2,-z' '-x+1/2,-y,z+1/2' '-x,-y,-z' '-x+1/2,y+1/2,z+1/2' 'x,-y+1/2,z' 'x+1/2,y,-z+1/2' _cell_length_a 5.94558(10) _cell_length_b 3.59194(6) _cell_length_c 6.79917(13) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 145.204(4) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _cell_special_details ; ? ; #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ILL, Grenoble ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature 298 _diffrn_source 'nuclear reactor' _diffrn_radiation_type 'Constant Wavelength Neutron Diffraction' _diffrn_radiation_wavelength 1.90946 _diffrn_source_type D1A, ILL Grenoble # Put here the diffractometer and site _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method step # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 3160 _pd_meas_2theta_range_min 0.00000 _pd_meas_2theta_range_max 157.95000 _pd_meas_2theta_range_inc 0.050016 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 4.1741 _pd_proc_ls_prof_wR_factor 5.0662 _pd_proc_ls_prof_wR_expected 3.8326 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 13.6538 _pd_proc_ls_prof_cwR_factor 11.5696 _pd_proc_ls_prof_cwR_expected 8.7524 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 1.7474 _pd_proc_ls_prof_echi2 1.8130 # Items related to LS refinement _refine_ls_R_I_factor 5.7414 _refine_ls_number_reflns 97 _refine_ls_number_parameters 30 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 0.9167 _pd_proc_2theta_range_max 158.8667 _pd_proc_2theta_range_inc 0.050016 _pd_proc_wavelength 1.909458 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Ca 0.2400(4) 0.25000 0.1092(3) 0.0081(9) 1.00000 Uiso Ca Na 0.2400(4) 0.25000 0.1092(3) 0.0081(9) 0.00100 Uiso Na D1 0.3552(3) 0.25000 0.4269(2) 0.0168(7) 0.945(13) Uiso D D2 0.9752(3) 0.25000 0.6762(2) 0.0181(7) 0.871(11) Uiso D loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Ca 0.0117(15) 0.0040(11) 0.0117(15) 0.00000 -0.0023(8) 0.00000 Ca Na 0.0117(15) 0.0040(11) 0.0117(15) 0.00000 -0.0023(8) 0.00000 Na D1 0.0198(13) 0.0188(10) 0.0113(10) 0.00000 -0.0007(7) 0.00000 D D2 0.0126(11) 0.0254(10) 0.0118(12) 0.00000 -0.0030(8) 0.00000 D #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ca D1 2.266(3) Ca D1 2.301(3) Ca D1 2.254(2) Ca D2 2.392(3) Ca D2 2.644(2) Ca D2 2.510(2) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle D1 Ca D1 113.72(14) D1 Ca D1 126.87(11) D1 Ca D1 72.04(10) D1 Ca D1 105.62(6) D1 Ca D2 126.63(12) D1 Ca D2 67.68(9) D1 Ca D2 67.86(9) D1 Ca D2 119.65(14) D1 Ca D2 65.02(9) D1 Ca D2 133.64(13) D1 Ca D2 72.59(9) D1 Ca D2 68.95(8) D1 Ca D2 136.30(8) D1 Ca D2 72.49(9) D1 Ca D2 147.05(9) D2 Ca D2 136.94(11) D2 Ca D2 75.69(9) D2 Ca D2 85.57(6) D2 Ca D2 74.95(9) D2 Ca D2 135.42(9) D2 Ca D2 91.37(7) #============================================================================= #===END #============================================================================= data_SrD2 #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common Strontium deuteride _chemical_formula_moiety ? _chemical_formula_structural SrD2 _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum Sr1 D2 _chemical_formula_weight 91.64 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Sr 0.70200 V.F._Sears_Neutron_News_3_26_(1992) D 0.66710 V.F._Sears_Neutron_News_3_26_(1992) #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P N M A' _symmetry_space_group_name_Hall '-P 2ac 2n' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' 'x,y,z' 'x+1/2,-y+1/2,-z+1/2' '-x,y+1/2,-z' '-x+1/2,-y,z+1/2' '-x,-y,-z' '-x+1/2,y+1/2,z+1/2' 'x,-y+1/2,z' 'x+1/2,y,-z+1/2' _cell_length_a 6.36730(10) _cell_length_b 3.86291(6) _cell_length_c 7.30892(12) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 179.772(5) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _cell_special_details ; ? ; #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ILL, Grenoble ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature 298 _diffrn_source 'nuclear reactor' _diffrn_radiation_type 'Constant Wavelength Neutron Diffraction' _diffrn_radiation_wavelength 1.90946 _diffrn_source_type D1A, ILL Grenoble # Put here the diffractometer and site _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method step # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 3160 _pd_meas_2theta_range_min 0.00000 _pd_meas_2theta_range_max 157.95000 _pd_meas_2theta_range_inc 0.050016 #============================================================================= # 8. REFINEMENT DATA # The next three items are given as text. _pd_proc_ls_profile_function pseudo-voigt _pd_proc_ls_background_function linear interpolation between a set of background points ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 4.9156 _pd_proc_ls_prof_wR_factor 5.6606 _pd_proc_ls_prof_wR_expected 3.5533 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 13.4055 _pd_proc_ls_prof_cwR_factor 11.4328 _pd_proc_ls_prof_cwR_expected 7.1766 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 2.5378 _pd_proc_ls_prof_echi2 2.5544 # Items related to LS refinement _refine_ls_R_I_factor 6.5559 _refine_ls_number_reflns 121 _refine_ls_number_parameters 30 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 0.9128 _pd_proc_2theta_range_max 158.8627 _pd_proc_2theta_range_inc 0.050016 _pd_proc_wavelength 1.909458 # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions 0.00 - 5.00 # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Sr 0.2399(3) 0.25000 0.11074(16) 0.0057(5) 1.00000 Uiso Sr D1 0.3542(3) 0.25000 0.4265(2) 0.0145(7) 0.965(8) Uiso D D2 0.9742(3) 0.25000 0.6780(2) 0.0191(7) 0.937(7) Uiso D loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Sr 0.0072(8) 0.0052(7) 0.0057(8) 0.00000 0.0012(6) 0.00000 Sr D1 0.0174(11) 0.0149(14) 0.0099(10) 0.00000 0.0006(8) 0.00000 D D2 0.0180(11) 0.0208(11) 0.0190(11) 0.00000 -0.0020(9) 0.00000 D #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Sr D1 2.420(2) Sr D1 2.471(3) Sr D1 2.430(1) Sr D2 2.584(2) Sr D2 2.824(2) Sr D2 2.699(2) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle D1 Sr D1 113.83(12) D1 Sr D1 127.07(10) D1 Sr D1 72.17(9) D1 Sr D1 105.31(4) D1 Sr D2 127.24(11) D1 Sr D2 67.88(7) D1 Sr D2 118.93(13) D1 Sr D2 133.66(12) D1 Sr D2 71.93(8) D1 Sr D2 72.45(8) D1 Sr D2 146.73(8) D1 Sr D2 67.89(8) D1 Sr D2 65.19(8) D1 Sr D2 68.91(7) D1 Sr D2 136.70(7) D2 Sr D2 76.08(8) D2 Sr D2 91.38(6) D2 Sr D2 136.49(10) D2 Sr D2 86.32(5) D2 Sr D2 74.73(8) D2 Sr D2 135.68(8) #============================================================================= #===END #============================================================================= data_SrO #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common Strontium oxide _chemical_formula_moiety ? _chemical_formula_structural SrO _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum Sr1 O1 _chemical_formula_weight 103.62 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Sr 0.70200 V.F._Sears_Neutron_News_3_26_(1992) O 0.58030 V.F._Sears_Neutron_News_3_26_(1992) #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Cubic _symmetry_space_group_name_H-M 'F M 3 M' _symmetry_space_group_name_Hall '-F 4 2 3' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' 'x,y,z' 'x,-y,-z' '-x,y,-z' '-x,-y,z' 'y,z,x' '-y,-z,x' 'y,-z,-x' '-y,z,-x' 'z,x,y' '-z,x,-y' '-z,-x,y' 'z,-x,-y' 'y,x,z' '-y,x,-z' 'y,-x,-z' '-y,-x,z' 'z,y,x' '-z,-y,x' '-z,y,-x' 'z,-y,-x' 'x,z,y' 'x,-z,-y' '-x,-z,y' '-x,z,-y' '-x,-y,-z' '-x,y,z' 'x,-y,z' 'x,y,-z' '-y,-z,-x' 'y,z,-x' '-y,z,x' 'y,-z,x' '-z,-x,-y' 'z,-x,y' 'z,x,-y' '-z,x,y' '-y,-x,-z' 'y,-x,z' '-y,x,z' 'y,x,-z' '-z,-y,-x' 'z,y,-x' 'z,-y,x' '-z,y,x' '-x,-z,-y' '-x,z,y' 'x,z,-y' 'x,-z,y' 'x+1/2,y+1/2,z' 'x+1/2,-y+1/2,-z' '-x+1/2,y+1/2,-z' '-x+1/2,-y+1/2,z' 'y+1/2,z+1/2,x' '-y+1/2,-z+1/2,x' 'y+1/2,-z+1/2,-x' '-y+1/2,z+1/2,-x' 'z+1/2,x+1/2,y' '-z+1/2,x+1/2,-y' '-z+1/2,-x+1/2,y' 'z+1/2,-x+1/2,-y' 'y+1/2,x+1/2,z' '-y+1/2,x+1/2,-z' 'y+1/2,-x+1/2,-z' '-y+1/2,-x+1/2,z' 'z+1/2,y+1/2,x' '-z+1/2,-y+1/2,x' '-z+1/2,y+1/2,-x' 'z+1/2,-y+1/2,-x' 'x+1/2,z+1/2,y' 'x+1/2,-z+1/2,-y' '-x+1/2,-z+1/2,y' '-x+1/2,z+1/2,-y' '-x+1/2,-y+1/2,-z' '-x+1/2,y+1/2,z' 'x+1/2,-y+1/2,z' 'x+1/2,y+1/2,-z' '-y+1/2,-z+1/2,-x' 'y+1/2,z+1/2,-x' '-y+1/2,z+1/2,x' 'y+1/2,-z+1/2,x' '-z+1/2,-x+1/2,-y' 'z+1/2,-x+1/2,y' 'z+1/2,x+1/2,-y' '-z+1/2,x+1/2,y' '-y+1/2,-x+1/2,-z' 'y+1/2,-x+1/2,z' '-y+1/2,x+1/2,z' 'y+1/2,x+1/2,-z' '-z+1/2,-y+1/2,-x' 'z+1/2,y+1/2,-x' 'z+1/2,-y+1/2,x' '-z+1/2,y+1/2,x' '-x+1/2,-z+1/2,-y' '-x+1/2,z+1/2,y' 'x+1/2,z+1/2,-y' 'x+1/2,-z+1/2,y' 'x+1/2,y,z+1/2' 'x+1/2,-y,-z+1/2' '-x+1/2,y,-z+1/2' '-x+1/2,-y,z+1/2' 'y+1/2,z,x+1/2' '-y+1/2,-z,x+1/2' 'y+1/2,-z,-x+1/2' '-y+1/2,z,-x+1/2' 'z+1/2,x,y+1/2' '-z+1/2,x,-y+1/2' '-z+1/2,-x,y+1/2' 'z+1/2,-x,-y+1/2' 'y+1/2,x,z+1/2' '-y+1/2,x,-z+1/2' 'y+1/2,-x,-z+1/2' '-y+1/2,-x,z+1/2' 'z+1/2,y,x+1/2' '-z+1/2,-y,x+1/2' '-z+1/2,y,-x+1/2' 'z+1/2,-y,-x+1/2' 'x+1/2,z,y+1/2' 'x+1/2,-z,-y+1/2' '-x+1/2,-z,y+1/2' '-x+1/2,z,-y+1/2' '-x+1/2,-y,-z+1/2' '-x+1/2,y,z+1/2' 'x+1/2,-y,z+1/2' 'x+1/2,y,-z+1/2' '-y+1/2,-z,-x+1/2' 'y+1/2,z,-x+1/2' '-y+1/2,z,x+1/2' 'y+1/2,-z,x+1/2' '-z+1/2,-x,-y+1/2' 'z+1/2,-x,y+1/2' 'z+1/2,x,-y+1/2' '-z+1/2,x,y+1/2' '-y+1/2,-x,-z+1/2' 'y+1/2,-x,z+1/2' '-y+1/2,x,z+1/2' 'y+1/2,x,-z+1/2' '-z+1/2,-y,-x+1/2' 'z+1/2,y,-x+1/2' 'z+1/2,-y,x+1/2' '-z+1/2,y,x+1/2' '-x+1/2,-z,-y+1/2' '-x+1/2,z,y+1/2' 'x+1/2,z,-y+1/2' 'x+1/2,-z,y+1/2' 'x,y+1/2,z+1/2' 'x,-y+1/2,-z+1/2' '-x,y+1/2,-z+1/2' '-x,-y+1/2,z+1/2' 'y,z+1/2,x+1/2' '-y,-z+1/2,x+1/2' 'y,-z+1/2,-x+1/2' '-y,z+1/2,-x+1/2' 'z,x+1/2,y+1/2' '-z,x+1/2,-y+1/2' '-z,-x+1/2,y+1/2' 'z,-x+1/2,-y+1/2' 'y,x+1/2,z+1/2' '-y,x+1/2,-z+1/2' 'y,-x+1/2,-z+1/2' '-y,-x+1/2,z+1/2' 'z,y+1/2,x+1/2' '-z,-y+1/2,x+1/2' '-z,y+1/2,-x+1/2' 'z,-y+1/2,-x+1/2' 'x,z+1/2,y+1/2' 'x,-z+1/2,-y+1/2' '-x,-z+1/2,y+1/2' '-x,z+1/2,-y+1/2' '-x,-y+1/2,-z+1/2' '-x,y+1/2,z+1/2' 'x,-y+1/2,z+1/2' 'x,y+1/2,-z+1/2' '-y,-z+1/2,-x+1/2' 'y,z+1/2,-x+1/2' '-y,z+1/2,x+1/2' 'y,-z+1/2,x+1/2' '-z,-x+1/2,-y+1/2' 'z,-x+1/2,y+1/2' 'z,x+1/2,-y+1/2' '-z,x+1/2,y+1/2' '-y,-x+1/2,-z+1/2' 'y,-x+1/2,z+1/2' '-y,x+1/2,z+1/2' 'y,x+1/2,-z+1/2' '-z,-y+1/2,-x+1/2' 'z,y+1/2,-x+1/2' 'z,-y+1/2,x+1/2' '-z,y+1/2,x+1/2' '-x,-z+1/2,-y+1/2' '-x,z+1/2,y+1/2' 'x,z+1/2,-y+1/2' 'x,-z+1/2,y+1/2' _cell_length_a 5.16132(13) _cell_length_b 5.16132(13) _cell_length_c 5.16132(13) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 137.493(6) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _cell_special_details ; ? ; #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ILL, Grenoble ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature 298 _diffrn_source 'nuclear reactor' _diffrn_radiation_type 'Constant Wavelength Neutron Diffraction' _diffrn_radiation_wavelength 1.90946 _diffrn_source_type D1A, ILL Grenoble # Put here the diffractometer and site _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method step # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 0 _pd_meas_2theta_range_min 0.00000 _pd_meas_2theta_range_max 157.95000 _pd_meas_2theta_range_inc 0.050016 #============================================================================= # 8. REFINEMENT DATA # The next three items are given as text. _pd_proc_ls_profile_function pseudo-voigt _pd_proc_ls_background_function linear interpolation between a set of background points # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 4.9156 _pd_proc_ls_prof_wR_factor 5.6606 _pd_proc_ls_prof_wR_expected 3.5533 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 13.4055 _pd_proc_ls_prof_cwR_factor 11.4328 _pd_proc_ls_prof_cwR_expected 7.1766 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 2.5378 _pd_proc_ls_prof_echi2 2.5544 # Items related to LS refinement _refine_ls_R_I_factor 7.0397 _refine_ls_number_reflns 11 _refine_ls_number_parameters 30 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 0.9128 _pd_proc_2theta_range_max 158.8627 _pd_proc_2theta_range_inc 0.050016 _pd_proc_wavelength 1.909458 # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions 0.00 - 5.00 # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Sr 0.00000 0.00000 0.00000 -0.0067(20) 1.00000 Uiso Sr O 0.50000 0.50000 0.50000 0.013(3) 1.00000 Uiso O # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Sr O 2.58066(7) #============================================================================= #===END #============================================================================= data_Sr1-xNaxD2-y #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural Sr0.999Na0.001D1.87 _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum Sr0.999 Na0.001 D1.87 _chemical_formula_weight 91.31 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Sr 0.70200 V.F._Sears_Neutron_News_3_26_(1992) Na 0.36300 V.F._Sears_Neutron_News_3_26_(1992) D 0.66710 V.F._Sears_Neutron_News_3_26_(1992) #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P N M A' _symmetry_space_group_name_Hall '-P 2ac 2n' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' 'x,y,z' 'x+1/2,-y+1/2,-z+1/2' '-x,y+1/2,-z' '-x+1/2,-y,z+1/2' '-x,-y,-z' '-x+1/2,y+1/2,z+1/2' 'x,-y+1/2,z' 'x+1/2,y,-z+1/2' _cell_length_a 6.36729(9) _cell_length_b 3.86346(6) _cell_length_c 7.30807(11) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 179.777(4) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _cell_special_details ; ? ; #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ILL, Grenoble ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature 298 _diffrn_source 'nuclear reactor' _diffrn_radiation_type 'Constant Wavelength Neutron Diffraction' _diffrn_radiation_wavelength 1.90946 _diffrn_source_type D1A, ILL Grenoble # Put here the diffractometer and site _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method step # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 3160 _pd_meas_2theta_range_min 0.00000 _pd_meas_2theta_range_max 157.95000 _pd_meas_2theta_range_inc 0.050016 #============================================================================= # 8. REFINEMENT DATA # The next three items are given as text. _pd_proc_ls_profile_function pseudo-voigt _pd_proc_ls_background_function linear interpolation between a set of background points _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 3.1872 _pd_proc_ls_prof_wR_factor 4.0363 _pd_proc_ls_prof_wR_expected 2.5140 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 10.3973 _pd_proc_ls_prof_cwR_factor 8.9950 _pd_proc_ls_prof_cwR_expected 5.6026 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 2.5777 _pd_proc_ls_prof_echi2 2.7748 # Items related to LS refinement _refine_ls_R_I_factor 4.4178 _refine_ls_number_reflns 121 _refine_ls_number_parameters 30 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 0.9180 _pd_proc_2theta_range_max 158.8680 _pd_proc_2theta_range_inc 0.050016 _pd_proc_wavelength 1.909458 # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions 0.00 - 5.00 # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Sr 0.2398(2) 0.25000 0.11057(13) 0.0073(4) 1.00000 Uiso Sr Na 0.2398(2) 0.25000 0.11057(13) 0.0073(4) 0.00100 Uiso Na D1 0.3538(2) 0.25000 0.42673(18) 0.0176(5) 0.956(6) Uiso D D2 0.9736(3) 0.25000 0.67819(18) 0.0243(6) 0.912(5) Uiso D loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Sr 0.0069(6) 0.0064(6) 0.0089(6) 0.00000 -0.0010(5) 0.00000 Sr Na 0.0069(6) 0.0064(6) 0.0089(6) 0.00000 -0.0010(5) 0.00000 Na D1 0.0208(9) 0.0173(10) 0.0148(8) 0.00000 -0.0010(7) 0.00000 D D2 0.0223(9) 0.0267(9) 0.0245(9) 0.00000 -0.0016(8) 0.00000 D #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Sr D1 2.422(2) Sr D1 2.473(2) Sr D1 2.427(1) Sr D2 2.583(2) Sr D2 2.822(1) Sr D2 2.703(2) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle D1 Sr D1 113.77(9) D1 Sr D1 126.99(8) D1 Sr D1 72.24(6) D1 Sr D1 105.47(3) D1 Sr D2 127.36(10) D1 Sr D2 67.81(6) D1 Sr D2 67.87(6) D1 Sr D2 118.87(10) D1 Sr D2 65.27(6) D1 Sr D2 133.72(10) D1 Sr D2 71.90(7) D1 Sr D2 68.88(6) D1 Sr D2 136.84(6) D1 Sr D2 72.43(7) D1 Sr D2 146.69(7) D2 Sr D2 136.44(10) D2 Sr D2 76.13(7) D2 Sr D2 86.41(4) D2 Sr D2 74.68(8) D2 Sr D2 135.59(8) D2 Sr D2 91.23(5) #============================================================================= #===END