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[求助]
急求助ZnO的四方岩结构Rocksalt和闪锌矿结构Zinc blende的CIF文件，谢谢了！ 已有1人参与
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前面我已下载了Wurtzite型的ZnO结构的CIF文件， 现还急求另两种ZnO的CIF文件，分别是四方岩结构Rocksalt和闪锌矿结构Zinc blende，非常感谢！ 麻烦热心的朋友直接COPY txt文本回复或者发到我邮箱 2431127303@qq.com Thanks so much! |
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2楼2018-08-21 09:22:23
【答案】应助回帖
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四方的： # generated using pymatgen data_ZnO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27422380 _cell_length_b 3.27422380 _cell_length_c 3.27422380 _cell_angle_alpha 60.00000003 _cell_angle_beta 60.00000001 _cell_angle_gamma 59.99999997 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnO _chemical_formula_sum 'Zn1 O1' _cell_volume 24.82047484 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O O1 1 0.250000 0.250000 0.250000 1 Zn Zn2 1 0.000000 0.000000 0.000000 1 六方的： data_157724-ICSD #?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of #Commerce on behalf of the United States. All rights reserved. _database_code_ICSD 157724 _audit_creation_date 2008/02/01 _chemical_name_systematic 'Zinc Oxide' _chemical_formula_structural 'Zn O' _chemical_formula_sum 'O1 Zn1' _chemical_name_mineral Zincite _publ_section_title ; Synchrotron X-ray study of polycrystalline wurtzite Zn1-x Mgx O (0 <= x <= 0.15): evolution of crystal structure and polarization ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Applied Physics Letters' 2007 90 101904-1 101904-3 APPLAB _publ_author_name 'Kim Young-Il;Page, K.;Seshadri, R.' _cell_length_a 3.25030(9) _cell_length_b 3.25030(9) _cell_length_c 5.2072(2) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_volume 47.64 _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 .04 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 Zn1 Zn2+ 2 b 0.3333 0.6667 0. 1. 0 O1 O2- 2 b 0.3333 0.6667 0.3829(4) 1. 0 #End of data_157724-ICSD |
3楼2018-08-28 00:29:29