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10金币求助CaLaGa3S7和CalaGa3O7的CIF文件
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求助CaLaGa3S7和CalaGa3O7的CIF文件,急用,谢谢! 不好意思,我是新手,没有较多的金币给大家! [ Last edited by zlwjxs5361 on 2009-6-3 at 10:32 ] |
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w6y8d0
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zlwjxs5361(金币+5,VIP+0): 6-3 17:35
zlwjxs5361(金币+5,VIP+0): 6-3 17:35
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data_62247-ICSD _database_code_ICSD 62247 _audit_creation_date 1988-07-15 _chemical_name_systematic 'Dicalcium dilanthanum hexagallium sulfide' _chemical_formula_structural 'Ca2 La2 Ga6 S14' _chemical_formula_sum 'Ca2 Ga6 La2 S14' _publ_section_title 'Ca2 Ga6 La2 S14' loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Acta Crystallographica C (39,1983-)' 1987 43 1859 1861 ACSCEE loop_ _publ_author_name Mazurier, A.;Jaulmes, S.;Guittard, M. _cell_length_a 9.542(3) _cell_length_b 9.542(3) _cell_length_c 6.192(2) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 563.7801 _cell_formula_units_Z 1.000 _symmetry_space_group_name_H-M 'P -4 21 m' _symmetry_Int_Tables_number 113 _refine_ls_R_factor_all 0.065 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '-y+1/2, -x+1/2, z' 2 'y, -x, -z' 3 'y+1/2, x+1/2, z' 4 '-y, x, -z' 5 'x+1/2, -y+1/2, -z' 6 '-x, -y, z' 7 '-x+1/2, y+1/2, -z' 8 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2. La3+ 3. Ga3+ 3. S2- -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 Ca1 Ca2+ 4 e 0.6522(1) 0.1522(1) 0.5047(3) 0. 0.5 La1 La3+ 4 e 0.6522(1) 0.1522(1) 0.5047(3) 0. 0.5 Ga1 Ga3+ 2 a 0 0 0 0. 1. Ga2 Ga3+ 4 e 0.1474(2) 0.6474(2) 0.9563(3) 0. 1. S1 S2- 8 f 0.1600(4) 0.0808(5) 0.2373(5) 0. 1. S2 S2- 4 e 0.8583(4) 0.3583(4) 0.3106(6) 0. 1. S3 S2- 2 c 0.5 0 0.2081(12) 0. 1. 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 Ca1 Ca2+ 0.0044(1) 0.004433 0.0133(3) -.0005(1) 0.0007(2) 0.00071 La1 La3+ 0.0044(1) 0.004433 0.0133(3) -.0005(1) 0.0007(2) 0.00071 Ga1 Ga3+ 0.0033(1) 0.00339 0.0086(5) 0 0 0 Ga2 Ga3+ 0.0038(1) 0.003806 0.0097(4) 0.0008(1) 0.0006(2) 0.000611 S1 S2- 0.0040(3) 0.0108(5) 0.0129(7) -.0029(3) 0.0016(5) -.0029(5) S2 S2- 0.0044(2) 0.004448 0.0103(9) 0.0000(4) -.0010(9) 0 S3 S2- 0.0142(9) 0.01424 0.007(1) 0.009(1) 0 0 #End of data_62247-ICSD |
2楼2009-06-03 15:00:10
w6y8d0
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zlwjxs5361(金币+5,VIP+0): 6-3 17:35
zlwjxs5361(金币+5,VIP+0): 6-3 17:35
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data_109444-ICSD _database_code_ICSD 109444 _audit_creation_date 2007-08-01 _chemical_name_systematic 'Lanthanum calcium trigallium oxide' _chemical_formula_structural 'La Ca Ga3 O7' _chemical_formula_sum 'Ca1 Ga3 La1 O7' _publ_section_title 'Ca1 Ga3 La1 O7' loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Powder Diffraction' 1999 14 195 202 PODIE2 loop_ _publ_author_name Skakle, J.M.S.;Herd, R. _cell_length_a 7.9416(3) _cell_length_b 7.9416(3) _cell_length_c 5.2746(3) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 332.661 _cell_formula_units_Z 2.000 _symmetry_space_group_name_H-M 'P -4 21 m' _symmetry_Int_Tables_number 113 _refine_ls_R_factor_all 0.0442 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '-y+1/2, -x+1/2, z' 2 'y, -x, -z' 3 'y+1/2, x+1/2, z' 4 '-y, x, -z' 5 'x+1/2, -y+1/2, -z' 6 '-x, -y, z' 7 '-x+1/2, y+1/2, -z' 8 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2. La3+ 3. Ga3+ 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 Ca1 Ca2+ 4 e 0.3383(3) 0.1617 0.5094(6) 0.0718(21) .5 La1 La3+ 4 e 0.3383(3) 0.1617 0.5094(6) 0.0718(21) .5 Ga1 Ga3+ 2 a 0. 0. 0. 0.027(2) 1. Ga2 Ga3+ 4 e 0.1444(2) 0.3556 0.9558(5) 0.0245(9) 1. O1 O2- 2 c 0.5 0. 0.179(4) 0.047(8) 1. O2 O2- 4 e 0.1394(17) 0.3606 0.301(2) 0.080(8) 1. O3 O2- 8 f 0.0904(17) 0.1640(16) 0.7873(21) 0.092(5) 1. #End of data_109444-ICSD |
3楼2009-06-03 15:01:04












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