data_publication_text _publ_requested_journal J.Mater.Chem. _publ_contact_author_name 'Prof. Michele Catti' _publ_contact_author_address ;Department of Materials Science University Milano-Bicocca Via R. Cozzi 53, 20125 Milano (ITALY) ; _publ_contact_author_email catti@mater.unimib.it _publ_contact_author_phone +390264485139 _publ_contact_author_fax +390264485400 loop_ _publ_author_name _publ_author_address 'Prof. Michele Catti' ;Department of Materials Science University Milano-Bicocca Via R. Cozzi 53, 20125 Milano (ITALY) ; 'Sommariva, Marco' ;Department of Materials Science University Milano-Bicocca Via R. Cozzi 53, 20125 Milano (ITALY) ; 'Ibberson, Richard' ;ISIS Facility, Chilton, Didcot, Oxon,OX11 0QX, U.K. ; ############################################################################## ### FullProf-generated CIF output file (version: August 2002) ### ### Template of CIF submission form for structure report ### ############################################################################## # This file has been generated using FullProf.2k taking one example of # structure report provided by Acta Cryst. It is given as a 'template' with # filled structural items. Many other items are left unfilled and it is the # responsibility of the user to properly fill or suppress them. In principle # all question marks '?' should be replaced by the appropriate text or # numerical value depending on the kind of CIF item. # See the document: cif_core.dic (URL: http://www.iucr.org) for details. # Please notify any error or suggestion to: # Juan Rodriguez-Carvajal (juan@llb.saclay.cea.fr) # Improvements will be progressively added as needed. #============================================================================= 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 'Prof. Michele Catti' _publ_contact_author_address ; Materials Science Department, University Milano-Bicocca, via Cozzi 53, 20125 Milano, Italy ; _publ_contact_author_email catti@mater.unimib.it _publ_contact_author_fax +39.02.64.48.54.00 _publ_contact_author_phone +39.02.64.48.51.39 _publ_contact_letter ; ? ; _publ_requested_journal 'Journal of Materials Chemistry' _publ_requested_coeditor_name ? _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO # 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 ; ? ; _publ_section_title_footnote ; ; # 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_address 'Catti, Michele' ; Materials Science Department, Milano, Italy ; 'Sommariva, Marco' ; Materials Science Department, Milano, Italy ; 'Ibberson, Richard' ; ISIS Facility, Chilton, Didcot, Oxon,OX11 0QX, U.K. ; #============================================================================= # 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_Li0.3La0.567TiO3-unquenched-P4/mmm-973K # 5. CHEMICAL DATA _chemical_name_systematic 'lithium lanthanum titanate' _chemical_name_common LLTO _chemical_formula_moiety 'Li0.3 La0.567 Ti O3' _chemical_formula_structural ? _chemical_formula_analytical Li0.3La0.567TiO3 _chemical_formula_iupac Li0.3La0.567TiO3 _chemical_formula_sum 'Li0.3 La0.567 Ti O3' _chemical_formula_weight ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source TI -0.34380 V.F._Sears_Neutron_News_3_26_(1992) LA 0.82400 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 _space_group_crystal_system tetragonal _space_group_name_H-M_alt 'P 4/m m m' _space_group_name_Hall '-P 4 2' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x,z 3 -x,-y,z 4 y,-x,z 5 -x,y,z 6 y,x,z 7 x,-y,z 8 -y,-x,z 9 -x,-y,-z 10 y,-x,-z 11 x,y,-z 12 -y,x,-z 13 x,-y,-z 14 -y,-x,-z 15 -x,y,-z 16 y,x,-z _cell_length_a 3.89827(2) _cell_length_b 3.89827(2) _cell_length_c 7.8002(1) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 118.5358(19) _cell_formula_units_Z 2 _cell_measurement_temperature 973 _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; 'cylindrical vanadium can' ; _pd_spec_mount_mode transmission # options are 'reflection' # or 'transmission' _pd_spec_shape cylinder # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour white # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature 1573 # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; 'sample heated in a furnace' ; # 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 'ISIS Facility - Rutherford Appleton Lab., Chilton (U.K.)' _pd_calibration_special_details # description of the method used # to calibrate the instrument ; 'data collection on a silicon powder standard' ; _diffrn_ambient_temperature 973 _diffrn_radiation_probe ? _diffrn_radiation_type 'Time-of-flight neutron beam' _diffrn_source 'ISIS Facility neutron spallation source' _diffrn_source_type 'TOF neutron source' _diffrn_source_target ? _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 tof # 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 12457 _pd_meas_2theta_range_min ? _pd_meas_2theta_range_max ? _pd_meas_2theta_range_inc 6.895753 # The following three items are used for time-of-flight measurements only. _pd_instr_dist_src/spec 100 _pd_instr_dist_spec/detc 1 _pd_meas_2theta_fixed 168.3300 #============================================================================= # 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 ; 'two groups of indexes: h+k+l even and odd; two independent profile functions' ; # The next three items are given as text. _pd_proc_ls_profile_function pseudo-Voigt _pd_proc_ls_background_function 'interpolation of experimental 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 6.1610 _pd_proc_ls_prof_wR_factor 7.5737 _pd_proc_ls_prof_wR_expected 2.7580 # Items related to LS refinement _refine_ls_R_I_factor 8.8179 _refine_ls_number_reflns 84 _refine_ls_number_parameters 70 _refine_ls_number_restraints 0 _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 Ti 0.50000 0.50000 0.2431(9) 0.00127 1.00000 Uiso Ti La1 0.00000 0.00000 0.00000 0.00253 0.314(8) Uiso La La2 0.00000 0.00000 0.50000 0.00253 0.819(8) Uiso La O1 0.00000 0.50000 0.2675(4) 0.0134(6) 1.00000 Uiso O O2a 0.50000 0.50000 0.00000 0.0032(13) 1.00000 Uiso O O2b 0.50000 0.50000 0.50000 0.0142(18) 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 _geom_special_details bond-distances loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? _symmetry_cell_setting tetragonal _symmetry_space_group_name_h-m 'P 4/m m m' _symmetry_int_tables_number 123 #=============================================================================