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求助SnO2和ZnO的cif文件，想用Diamond作图
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SnO2属于四方晶系，具有金红石结构 ZnO属于六角晶系，具有纤锌矿结构 |
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xi2004
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4楼2009-04-05 23:19:55
xi2004
至尊木虫 (职业作家)
- CMEI: 10
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07607(金币+5,VIP+0):Thanks 4-5 23:47
07607(金币+5,VIP+0):Thanks 4-5 23:47
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data_84576-ICSD #?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of #Commerce on behalf of the United States. All rights reserved. _database_code_ICSD 84576 _audit_creation_date 1999/01/19 _audit_update_record 2006/04/01 _chemical_name_systematic 'Tin(IV) Oxide' _chemical_formula_structural 'Sn O2' _chemical_formula_sum 'O2 Sn1' _publ_section_title ; Structural studies of rutile-type metal dioxides ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Acta Crystallographica B (39,1983-)' 1997 53 373 380 ASBSDK 2 'Golden Book of Phase Transitions, Wroclaw' 2002 1 1 123 GBOPT5 _publ_author_name ; Bolzan, A.A.;Fong, C.;Kennedy, B.J.;Howard, C.J. ; _cell_length_a 4.73735(9) _cell_length_b 4.73735(9) _cell_length_c 3.18640(7) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 71.51 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 42/m n m' _symmetry_Int_Tables_number 136 _refine_ls_R_factor_all .013 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '-y+.5, x+.5, -z+.5' 2 'y+.5, -x+.5, -z+.5' 3 'y, x, -z' 4 '-y, -x, -z' 5 'y+.5, -x+.5, z+.5' 6 '-y+.5, x+.5, z+.5' 7 '-y, -x, z' 8 'y, x, z' 9 'x+.5, -y+.5, -z+.5' 10 '-x+.5, y+.5, -z+.5' 11 'x, y, -z' 12 '-x, -y, -z' 13 '-x+.5, y+.5, z+.5' 14 'x+.5, -y+.5, z+.5' 15 '-x, -y, z' 16 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number O2- -2 Sn4+ 4 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 Sn1 Sn4+ 2 a 0 0 0 1. 0 O1 O2- 4 f 0.30562(9) 0.30562(9) 0 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 Sn1 Sn4+ 0.0044(3) 0.0044(3) 0.0031(4) -.0004(2) 0 0 O1 O2- 0.0066(2) 0.0066(2) 0.0055(4) -.0016(2) 0 0 #End of data_84576-ICSD |
2楼2009-04-05 23:18:54
xi2004
至尊木虫 (职业作家)
- CMEI: 10
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★ ★ ★ ★ ★ ★
07607(金币+5,VIP+0):Thanks 4-5 23:48
paopaomeng(金币+1,VIP+0):3q 4-6 08:34
07607(金币+5,VIP+0):Thanks 4-5 23:48
paopaomeng(金币+1,VIP+0):3q 4-6 08:34
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data_29272-ICSD #?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of #Commerce on behalf of the United States. All rights reserved. _database_code_ICSD 29272 _audit_creation_date 1980/01/01 _chemical_name_systematic 'Zinc Oxide' _chemical_formula_structural 'Zn O' _chemical_formula_sum 'O1 Zn1' _publ_section_title ; The Wurtzite Z Parameter for Beryllium Oxide and Zinc Oxide ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Acta Crystallographica B (24,1968-38,1982)' 1969 25 2254 2256 ACBCAR _publ_author_name 'Sabine, T.M.;Hogg, S.' _cell_length_a 3.2427 _cell_length_b 3.2427 _cell_length_c 5.1948 _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_volume 47.31 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 63 m c' _symmetry_Int_Tables_number 186 _refine_ls_R_factor_all .047 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '-x, -x+y, z+.5' 2 'x-y, -y, z+.5' 3 'y, x, z+.5' 4 'x-y, x, z+.5' 5 'y, -x+y, z+.5' 6 '-x, -y, z+.5' 7 'x, x-y, z' 8 '-x+y, y, z' 9 '-y, -x, z' 10 '-x+y, -x, z' 11 '-y, x-y, z' 12 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number O2- -2 Zn2+ 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_B_iso_or_equiv Zn1 Zn2+ 2 b 0.3333 0.6667 0 1. 0 0.31 O1 O2- 2 b 0.3333 0.6667 0.3826(7) 1. 0 0.55 #End of data_29272-ICSD |
3楼2009-04-05 23:19:18