Supplementary Material (ESI) for Journals of Materials Chemistry This journal is (C) The Royal Society of Chemistry 2002 <> data_global _audit_creation_date ? _audit_creation_method 'PARSTCIF' _audit_update_record ? # PROCESSING SUMMARY (IUCr Office Use Only) _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 ? _iucr_compatibility_tag ? _journal_techeditor_notes ? _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? # SUBMISSION DETAILS _publ_contact_author_name 'Concepcion Cascales' _publ_contact_author_address ; Instituto de Ciencia de Materiales de Madrid. CSIC, Campus de Cantoblanco E-28049 Madrid Spain ; _publ_contact_author_email ccascales@icmm.csic.es _publ_contact_author_fax '+34 91 372 0623' _publ_contact_author_phone '+34 91 334 9027' _publ_contact_letter ; ; _publ_requested_journal 'Journal of Materials Chemistry' _publ_requested_category ? _publ_requested_coeditor_name ? # AUTHOR LIST loop_ _publ_author_name _publ_author_address 'Concepcion Cascales' ; Instituto de Ciencia de Materiales de Madrid. CSIC, Cantoblanco E-28049 Madrid Spain ; 'Juan A. Campa' ; Facultad de Ciencias Geologicas Universidad Complutense de Madrid Ciudad Universitaria E-28040 Madrid Spain ; 'Enrique Gutierrez-Puebla' ; Instituto de Ciencia de Materiales de Madrid. CSIC, Cantoblanco E-28049 Madrid Spain ; 'Maria Angeles Monge' ; Instituto de Ciencia de Materiales de Madrid. CSIC, Cantoblanco E-28049 Madrid Spain ; 'Caridad Ruiz-Valero' ; Instituto de Ciencia de Materiales de Madrid. CSIC, Cantoblanco E-28049 Madrid Spain ; 'Isidoro Rasines' ; Instituto de Ciencia de Materiales de Madrid. CSIC, Cantoblanco E-28049 Madrid Spain ; # TITLE _publ_section_title ; New rare-earth (Y, Yb) bismuth (III) germanates. Initial study of a promising series ; _publ_section_title_footnote ; ; # TEXT _publ_section_abstract ; ; _publ_section_comment ; ; _publ_section_acknowledgements ; ; _publ_section_references ; ; _publ_section_figure_captions ; ; _publ_section_exptl_prep ; ; _publ_section_exptl_refinement ; ; _computing_data_collection 'Enraf-Nonius CAD4' _computing_cell_refinement 'Enraf-Nonius CAD4' _computing_data_reduction 'Xray80 System' _computing_structure_solution 'Xray80 System' _computing_structure_refinement 'Xray80 System' _computing_molecular_graphics 'ORTEP' _computing_publication_material ; PARST (Nardelli, 1983, 1995); PARSTCIF (Nardelli, 1991) ; #-------------------------- data section of block --------------------------- data_YBiGeO5 _database_code_CSD 179846 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source # # symbol number description f' f'' source # 'Bi' 8 'Bismuth ' -4.1077 10.2566 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'Y ' 8 'Yttrium ' -2.7962 3.5667 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'Ge' 8 'Germanium ' 0.1547 1.8001 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'O ' 40 'Oxygen ' 0.0106 0.0060 'Int. Tab. C, 4.2.6.8, 6.1.1.4' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_type_symbol _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_group # # Table of coordinates # -------------------- # #label x/a y/b z/c Ueq tmf typ calc sof dis Bi1 0.9548(1) 0.23826(4) 0.14801(7) 0.0030(3) Uani Bi . . . Bi2 0.0055(3) 0.0525(1) 0.3595(2) 0.0020(6) Uani Y . 0.12 . Y 0.0055(3) 0.0525(1) 0.3595(2) 0.0020(6) Uani Y . 0.88 . Ge 0.0074(4) 0.4023(1) 0.4040(2) 0.0020(5) Uani Ge . . . O1 0.0626(30) 0.3014(9) 0.3286(12) 0.0040(30) Uiso O . . . O2 0.3055(29) 0.4360(10) 0.4573(13) 0.0030(30) Uiso O . . . O3 0.3186(32) 0.1266(11) 0.4739(15) 0.0080(30) Uiso O . . . O4 0.2492(32) 0.1529(10) 0.2364(14) 0.0060(30) Uiso O . . . O5 0.3630(28) 0.4794(10) 0.1886(14) 0.0030(30) Uiso O . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 #label U11 U22 U33 U23 U13 U12 Bi1 0.0028(3) 0.0025(2) 0.0030(2) 0.0010(3) 0.0003(3) -0.0002(3) Bi2 0.0018(8) 0.0030(7) 0.0012(7) 0.0010(7) 0.0003(8) 0.0004(6) Y 0.0018(8) 0.0030(7) 0.0012(7) 0.0010(7) 0.0003(8) 0.0004(6) Ge 0.0032(9) 0.0009(6) 0.0019(6) -0.0005(7) -0.0009(7) 0.0004(7) # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Y O3 2.38(1) . . no Y O4 2.43(1) . . no Ge O1 1.77(1) . . no Ge O2 1.77(1) . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Y O4 67.9(6) . . . no O1 Ge O2 104.9(7) . . . no 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? # CHEMICAL DATA _chemical_name_systematic ; ; _chemical_formula_analytical ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_sum 'Bi1 Ge1 Y1 O5 ' _chemical_formula_weight 450.47 _chemical_melting_point ? _chemical_compound_source ; ; # CRYSTAL DATA _cell_length_a 5.3419(8) _cell_length_b 15.232(2) _cell_length_c 11.084(3) _cell_angle_alpha 90.00(0) _cell_angle_beta 90.00(0) _cell_angle_gamma 90.00(0) _cell_volume 901.9(3) _cell_formula_units_Z 8.00 _cell_measurement_temperature ? _cell_measurement_radiation ? _cell_measurement_wavelength ? _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pbca _symmetry_Int_Tables_number 61 _exptl_crystal_description ; ; _exptl_crystal_colour yellow _exptl_crystal_size_max 0.3mm _exptl_crystal_size_mid 0.1mm _exptl_crystal_size_min 0.06mm _exptl_crystal_density_diffrn 6.6352 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1552.0 _exptl_absorpt_coefficient_mu 58.2272 _exptl_absorpt_correction_type 'empirical DIFABS' _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 0.95 _exptl_absorpt_correction_T_max 1.06 # EXPERIMENTAL DATA _diffrn_special_details ; ; _diffrn_ambient_temperature 295K _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source ? _diffrn_radiation_monochromator ? _diffrn_radiation_detector ? _diffrn_measurement_device_type 'Enraf-Nonius CAD4' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _reflns_number_total 1312 _reflns_number_gt 757 _reflns_threshold_expression I>2\s(I) _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_number ? _diffrn_reflns_theta_min 1 _diffrn_reflns_theta_max 30 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _reflns_d_resolution_high ? _reflns_d_resolution_low ? _diffrn_reflns_reduction_process ; ; # REFINEMENT DATA _refine_special_details ; ; _atom_sites_solution_primary 'Direct Methods' _atom_sites_solution_secondary 'Fourier Synthesis' _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type ? _refine_ls_weighting_scheme unit _refine_ls_weighting_details ? _refine_ls_extinction_method ? _refine_ls_extinction_expression ? _refine_ls_extinction_coef ? _refine_ls_number_reflns 757 _refine_ls_number_parameters 48 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 3.9 _refine_ls_wR_factor_all 12.3 _refine_ls_wR_factor_ref 4.6 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 0.8 _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? _refine_ls_shift/su_max 0.0022 _refine_ls_shift/su_mean 0.0006 _refine_diff_density_max 2.534 _refine_diff_density_min -2.383 _refine_diff_density_rms ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance # # This is the complete list of first-neighbour intramolecular distances # less than 4.00 Angstrom for non-H atoms. # # lab1 lab2 distance Y O1 3.819(14) Ge O5 3.269(15) O1 O2 2.813(21) O1 O3 3.398(22) O1 O4 2.676(21) O1 O5 3.513(21) O2 O5 3.066(21) O3 O4 2.688(23) loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' 'x+1/2,-y+1/2,-z' '-x+1/2,y+1/2,z' '-x,y+1/2,-z+1/2' 'x,-y+1/2,z+1/2' '-x+1/2,-y,z+1/2' 'x+1/2,y,-z+1/2' ##-------------------------- data section of block --------------------------- data_YbBiGeO5 _database_code_CSD 179847 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source # # symbol number description f' f'' source # 'Bi' 8 'Bismuth ' -4.1077 10.2566 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'Yb' 8 'Ytterbium ' -0.3850 5.5486 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'Ge' 8 'Germanium ' 0.1547 1.8001 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'O ' 40 'Oxygen ' 0.0106 0.0060 'Int. Tab. C, 4.2.6.8, 6.1.1.4' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_type_symbol _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_group # # Table of coordinates # -------------------- # #label x/a y/b z/c Ueq tmf typ calc sof dis Bi 0.9566(1) 0.23775(4) 0.14698(7) 0.0045(2) Uani Bi . . . Yb 0.0083(2) 0.05292(5) 0.35952(7) 0.0025(2) Uani Yb . . . Ge 0.0063(4) 0.4030(1) 0.4031(2) 0.0046(5) Uani Ge . . . O1 0.0664(28) 0.3011(10) 0.3289(13) 0.0053(28) Uiso O . . . O2 0.3025(30) 0.4370(11) 0.4585(16) 0.0077(30) Uiso O . . . O3 0.3141(29) 0.1233(10) 0.4740(15) 0.0056(28) Uiso O . . . O4 0.2519(28) 0.1526(10) 0.2359(14) 0.0045(26) Uiso O . . . O5 0.3514(28) 0.4783(10) 0.1922(15) 0.0055(28) Uiso O . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 #label U11 U22 U33 U23 U13 U12 Bi 0.0047(3) 0.0043(3) 0.0046(3) -0.0006(2) 0.0004(3) 0.0012(3) Yb 0.0023(3) 0.0029(3) 0.0024(3) 0.0002(2) -0.0002(4) 0.0001(3) Ge 0.0066(9) 0.0029(8) 0.0042(8) 0.0004(7) -0.0004(8) -0.0009(8) # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Yb O3 2.32(1) . . no Yb O4 2.42(1) . . no Ge O1 1.78(1) . . no Ge O2 1.77(1) . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Yb O4 69.0(5) . . . no O1 Ge O2 104.7(7) . . . no 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? # CHEMICAL DATA _chemical_name_systematic ; ; _chemical_formula_analytical ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_sum 'Yb1 Bi1 Ge1 O5 ' _chemical_formula_weight 534.61 _chemical_melting_point ? _chemical_compound_source ? # CRYSTAL DATA _cell_length_a 5.315(2) _cell_length_b 15.225(2) _cell_length_c 11.025(2) _cell_angle_alpha 90.00(0) _cell_angle_beta 90.00(0) _cell_angle_gamma 90.00(0) _cell_volume 892.2(4) _cell_formula_units_Z 8.00 _cell_measurement_temperature ? _cell_measurement_radiation ? _cell_measurement_wavelength ? _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pbca _symmetry_Int_Tables_number 61 _exptl_crystal_description ; ; _exptl_crystal_colour brown _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_diffrn 7.9604 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1800.0 _exptl_absorpt_coefficient_mu 66.7531 _exptl_absorpt_correction_type 'empirical, DIFABS' _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 0.86 _exptl_absorpt_correction_T_max 1.46 # EXPERIMENTAL DATA _diffrn_special_details ; ; _diffrn_ambient_temperature 295 _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source ? _diffrn_radiation_monochromator ? _diffrn_radiation_detector ? _diffrn_measurement_device_type 'Enraf-Nonius CAD4' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _reflns_number_total 1267 _reflns_number_gt 845 _reflns_threshold_expression I>2\s(I) _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_number ? _diffrn_reflns_theta_min 1 _diffrn_reflns_theta_max 30 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _reflns_d_resolution_high ? _reflns_d_resolution_low ? _diffrn_reflns_reduction_process ; ; # REFINEMENT DATA _refine_special_details ; ; _atom_sites_solution_primary 'from BiGeYO5' _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type ? _refine_ls_weighting_scheme unit _refine_ls_weighting_details ? _refine_ls_extinction_method ? _refine_ls_extinction_expression ? _refine_ls_extinction_coef ? _refine_ls_number_reflns 845 _refine_ls_number_parameters 48 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_R_factor_all 4.0 _refine_ls_R_factor_gt 4.9 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref ? _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 0.9 _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? _refine_ls_shift/su_max 0.02 _refine_ls_shift/su_mean 0.0035 _refine_diff_density_max 2.675 _refine_diff_density_min -2.018 _refine_diff_density_rms ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance # # This is the complete list of first-neighbour intramolecular distances # less than 4.00 Angstrom for non-H atoms. # # lab1 lab2 distance Yb O1 3.806(15) Ge O5 3.176(16) O1 O2 2.811(22) O1 O3 3.408(22) O1 O4 2.670(21) O1 O5 3.443(22) O2 O5 3.014(23) O3 O4 2.683(22) loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' 'x+1/2,-y+1/2,-z' '-x+1/2,y+1/2,z' '-x,y+1/2,-z+1/2' 'x,-y+1/2,z+1/2' '-x+1/2,-y,z+1/2' 'x+1/2,y,-z+1/2' #eof