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[求助]
求立方相CsPbI3的cif文件，谢谢！~
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求立方相CsPbI3的cif文件，谢谢！~ |
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biyuhanzhu
铁杆木虫 (著名写手)
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xguanjun: 金币+10, 博学EPI+1, ★有帮助 2017-03-19 11:23:14
xguanjun: 金币+10, 博学EPI+1, ★有帮助 2017-03-19 11:23:14
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data_161481-ICSD #?2010 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of #Commerce on behalf of the United States. All rights reserved. _database_code_ICSD 161481 _audit_creation_date 2009/02/01 _chemical_name_systematic 'Cesium Triiodoplumbate - Ht' _chemical_formula_structural 'Cs (Pb I3)' _chemical_formula_sum 'Cs1 I3 Pb1' _publ_section_title ; High-temperature structural evolution of caesium and rubidium triiodoplumbates ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Journal of Physics and Chemistry of Solids' 2008 69 2520 2526 JPCSAW _publ_author_name 'Trots, D.M.;Myagkota, S.V.' _cell_length_a 6.28940(19) _cell_length_b 6.28940(19) _cell_length_c 6.28940(19) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 248.79 _cell_formula_units_Z 1 _symmetry_space_group_name_H-M 'P m -3 m' _symmetry_Int_Tables_number 221 _refine_ls_R_factor_all .063 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'z, y, -x' 2 'y, x, -z' 3 'x, z, -y' 4 'z, x, -y' 5 'y, z, -x' 6 'x, y, -z' 7 'z, -y, x' 8 'y, -x, z' 9 'x, -z, y' 10 'z, -x, y' 11 'y, -z, x' 12 'x, -y, z' 13 '-z, y, x' 14 '-y, x, z' 15 '-x, z, y' 16 '-z, x, y' 17 '-y, z, x' 18 '-x, y, z' 19 '-z, -y, -x' 20 '-y, -x, -z' 21 '-x, -z, -y' 22 '-z, -x, -y' 23 '-y, -z, -x' 24 '-x, -y, -z' 25 '-z, -y, x' 26 '-y, -x, z' 27 '-x, -z, y' 28 '-z, -x, y' 29 '-y, -z, x' 30 '-x, -y, z' 31 '-z, y, -x' 32 '-y, x, -z' 33 '-x, z, -y' 34 '-z, x, -y' 35 '-y, z, -x' 36 '-x, y, -z' 37 'z, -y, -x' 38 'y, -x, -z' 39 'x, -z, -y' 40 'z, -x, -y' 41 'y, -z, -x' 42 'x, -y, -z' 43 'z, y, x' 44 'y, x, z' 45 'x, z, y' 46 'z, x, y' 47 'y, z, x' 48 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Cs1+ 1 I1- -1 Pb2+ 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_occupancy _atom_site_attached_hydrogens _atom_site_U_iso_or_equiv Cs1 Cs1+ 1 b 0.5 0.5 0.5 1. 0 0.159(2) Pb1 Pb2+ 1 a 0. 0. 0. 1. 0 0.0392(9) I1 I1- 3 d 0.5 0. 0. 1. 0 0.194(3) 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 I1 I1- 0.015(2) 0.283(3) 0.283(3) 0. 0. 0. #End of data_161481-ICSD 发自小木虫Android客户端 |
3楼2017-03-19 11:22:53
biyuhanzhu
铁杆木虫 (著名写手)
- 博学EPI: 1
- 应助: 3 (幼儿园)
- 金币: 4103.9
- 散金: 13
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- 帖子: 2009
- 在线: 248.8小时
- 虫号: 3022042
- 注册: 2014-03-06
- 性别: GG
- 专业: 凝聚态物性I:结构、力学和
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data_161481-ICSD #?2010 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of #Commerce on behalf of the United States. All rights reserved. _database_code_ICSD 161481 _audit_creation_date 2009/02/01 _chemical_name_systematic 'Cesium Triiodoplumbate - Ht' _chemical_formula_structural 'Cs (Pb I3)' _chemical_formula_sum 'Cs1 I3 Pb1' _publ_section_title ; High-temperature structural evolution of caesium and rubidium triiodoplumbates ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Journal of Physics and Chemistry of Solids' 2008 69 2520 2526 JPCSAW _publ_author_name 'Trots, D.M.;Myagkota, S.V.' _cell_length_a 6.28940(19) _cell_length_b 6.28940(19) _cell_length_c 6.28940(19) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 248.79 _cell_formula_units_Z 1 _symmetry_space_group_name_H-M 'P m -3 m' _symmetry_Int_Tables_number 221 _refine_ls_R_factor_all .063 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'z, y, -x' 2 'y, x, -z' 3 'x, z, -y' 4 'z, x, -y' 5 'y, z, -x' 6 'x, y, -z' 7 'z, -y, x' 8 'y, -x, z' 9 'x, -z, y' 10 'z, -x, y' 11 'y, -z, x' 12 'x, -y, z' 13 '-z, y, x' 14 '-y, x, z' 15 '-x, z, y' 16 '-z, x, y' 17 '-y, z, x' 18 '-x, y, z' 19 '-z, -y, -x' 20 '-y, -x, -z' 21 '-x, -z, -y' 22 '-z, -x, -y' 23 '-y, -z, -x' 24 '-x, -y, -z' 25 '-z, -y, x' 26 '-y, -x, z' 27 '-x, -z, y' 28 '-z, -x, y' 29 '-y, -z, x' 30 '-x, -y, z' 31 '-z, y, -x' 32 '-y, x, -z' 33 '-x, z, -y' 34 '-z, x, -y' 35 '-y, z, -x' 36 '-x, y, -z' 37 'z, -y, -x' 38 'y, -x, -z' 39 'x, -z, -y' 40 'z, -x, -y' 41 'y, -z, -x' 42 'x, -y, -z' 43 'z, y, x' 44 'y, x, z' 45 'x, z, y' 46 'z, x, y' 47 'y, z, x' 48 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Cs1+ 1 I1- -1 Pb2+ 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_occupancy _atom_site_attached_hydrogens _atom_site_U_iso_or_equiv Cs1 Cs1+ 1 b 0.5 0.5 0.5 1. 0 0.159(2) Pb1 Pb2+ 1 a 0. 0. 0. 1. 0 0.0392(9) I1 I1- 3 d 0.5 0. 0. 1. 0 0.194(3) 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 I1 I1- 0.015(2) 0.283(3) 0.283(3) 0. 0. 0. #End of data_161481-ICSD |
2楼2017-03-19 11:19:11
5