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[求助]
求icsd#245017，BiSrB2O7标准卡片数据 已有1人参与
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求icsd#245017，BiSrB2O7标准卡片数据 |
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2楼2019-12-25 14:54:38
星火abcd
至尊木虫 (著名写手)
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感谢参与，应助指数 +1
xixi113: 金币+50, ★★★★★最佳答案 2019-12-31 09:19:23
感谢参与，应助指数 +1
xixi113: 金币+50, ★★★★★最佳答案 2019-12-31 09:19:23
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文件名：ICSD_CollCode245017 下面文件内容，粘贴到txt中，将后缀名修改为cif #(C) 2019 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved. data_245017-ICSD _database_code_ICSD 245017 _audit_creation_date 2007-04-01 _audit_update_record 2013-08-01 _chemical_name_systematic 'Strontium dibismuth oxide borate' _chemical_formula_structural 'Sr (Bi2 O) (B O3)2' _chemical_formula_sum 'B2 Bi2 O7 Sr1' _exptl_crystal_density_diffrn 6.73 _publ_section_title 'The non-centrosymmetric borate oxides, M Bi2 B2 O7 (M=Ca,Sr)' loop_ _citation_id _citation_journal_full _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Journal of Solid State Chemistry' 2006 179 3958 3964 JSSCBI loop_ _publ_author_name 'Barbier, J.' 'Cranswick, L.M.D.' _cell_length_a 9.1404(4) _cell_length_b 9.1404(4) _cell_length_c 13.0808(6) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_volume 946.44 _cell_formula_units_Z 6 _symmetry_space_group_name_H-M 'P 63' _symmetry_Int_Tables_number 173 _refine_ls_R_factor_all 0.028 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x-y, x, z+1/2' 2 'y, -x+y, z+1/2' 3 '-x, -y, z+1/2' 4 '-x+y, -x, z' 5 '-y, x-y, z' 6 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Sr2+ 2 Bi3+ 3 B3+ 3 O2- -2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_occupancy _atom_site_attached_hydrogens Sr1 Sr2+ 6 c 0.9642(8) 0.3161(15) 0. 1.94(12) 1. 0 Bi1 Bi3+ 6 c 0.322(3) 0.339(3) 0.8402(2) 3.5(3) 1. 0 Bi2 Bi3+ 6 c 0.336(3) 0.344(3) 0.1650(16) 3.6(3) 1. 0 B1 B3+ 2 a 0. 0. 0.127(2) 1.25(6) 1. 0 B2 B3+ 2 b 0.33333 0.66667 0.1172(18) 1.25(6) 1. 0 B3 B3+ 2 b 0.66667 0.33333 0.1637(16) 1.25(6) 1. 0 B4 B3+ 2 a 0. 0. 0.361(2) 1.25(6) 1. 0 B5 B3+ 2 b 0.33333 0.66667 0.3509(16) 1.25(6) 1. 0 B6 B3+ 2 b 0.66667 0.33333 0.3677(19) 1.25(6) 1. 0 O1 O2- 6 c -.159(2) -0.138(2) 0.134(2) 2.19(5) 1. 0 O2 O2- 6 c 0.329(3) 0.8132(18) 0.1274(19) 2.19(5) 1. 0 O3 O2- 6 c 0.816(2) 0.334(4) 0.150(2) 2.19(5) 1. 0 O4 O2- 6 c -0.1429(19) 0.013(3) 0.359(3) 2.19(5) 1. 0 O5 O2- 6 c 0.327(4) 0.514(2) 0.343(2) 2.19(5) 1. 0 O6 O2- 6 c 0.5259(16) 0.349(3) 0.3743(19) 2.19(5) 1. 0 O7 O2- 6 c 0.3698(13) 0.330(2) 0. 2.19(5) 1. 0 #End of TTdata_245017-ICSD |
3楼2019-12-25 18:14:58
4楼2019-12-31 09:17:08
5楼2020-01-15 11:00:03
星火abcd
至尊木虫 (著名写手)
- 应助: 111 (高中生)
- 金币: 11917.7
- 散金: 6796
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#(C) 2019 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved. data_76213-ICSD _database_code_ICSD 76213 _audit_creation_date 2000-12-16 _audit_update_record 2010-02-01 _chemical_name_systematic 'Manganese(III) antimonide (1.09/1)' _chemical_formula_structural 'Mn1.09 Sb' _chemical_formula_sum 'Mn1.09 Sb1' _chemical_name_structure_type Co1.75Ge _exptl_crystal_density_diffrn 6.96 _publ_section_title 'Polarized neutron diffraction study of Mn1.09 Sb' loop_ _citation_id _citation_journal_full _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Journal of Physics and Chemistry of Solids' 1983 44 195 204 JPCSAW loop_ _publ_author_name 'Reimers, W.' 'Hellner, E.' 'Treutmann, W.' 'Brown, P.J.' _cell_length_a 4.170(4) _cell_length_b 4.17 _cell_length_c 5.755(6) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_volume 86.67 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_Int_Tables_number 194 _refine_ls_R_factor_all 0.03 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, x-y, -z+1/2' 2 '-x+y, y, -z+1/2' 3 '-y, -x, -z+1/2' 4 '-x+y, -x, -z+1/2' 5 '-y, x-y, -z+1/2' 6 'x, y, -z+1/2' 7 '-x, -x+y, z+1/2' 8 'x-y, -y, z+1/2' 9 'y, x, z+1/2' 10 'x-y, x, z+1/2' 11 'y, -x+y, z+1/2' 12 '-x, -y, z+1/2' 13 '-x, -x+y, -z' 14 'x-y, -y, -z' 15 'y, x, -z' 16 'x-y, x, -z' 17 'y, -x+y, -z' 18 '-x, -y, -z' 19 'x, x-y, z' 20 '-x+y, y, z' 21 '-y, -x, z' 22 '-x+y, -x, z' 23 '-y, x-y, z' 24 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Mn2+ 2.78 Sb3- -3 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_occupancy _atom_site_attached_hydrogens Mn1 Mn2+ 2 a 0 0 0 . 1. 0 Mn2 Mn2+ 2 d 0.3333 0.6667 0.75 0.0104(69) 0.082(14) 0 Sb1 Sb3- 2 c 0.3333 0.6667 0.25 . 1. 0 loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Mn1 Mn2+ 0.0172(17) 0.0172 0.0117(17) 0.0086 0 0 Sb1 Sb3- 0.0124(12) 0.0124 0.0146(12) 0.0062 0 0 #End of TTdata_76213-ICSD |
6楼2020-01-15 16:27:34
7楼2020-01-15 17:53:03