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快乐的小飞侠银虫 (小有名气)
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[求助]
求助ZnO的cif文件，2theta值在5-70范围内，急，万分感谢 已有1人参与
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不是标准卡片哦 求助ZnO的cif文件，2theta值在5-70范围内。万分感谢。急！！  |
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lindlar0078
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【答案】应助回帖
★ ★ ★ ★ ★
感谢参与，应助指数 +1
快乐的小飞侠: 金币+5, ★★★★★最佳答案, 万分感谢，太及时了 2018-04-30 17:04:37
感谢参与，应助指数 +1
快乐的小飞侠: 金币+5, ★★★★★最佳答案, 万分感谢，太及时了 2018-04-30 17:04:37
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#(C) 2017 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved. data_26170-ICSD _database_code_ICSD 26170 _audit_creation_date 1986-09-23 _audit_update_record 2002-04-01 _chemical_name_systematic 'Zinc oxide' _chemical_formula_structural 'Zn O' _chemical_formula_sum 'O1 Zn1' _chemical_name_structure_type Wurtzite-ZnS(2H) _chemical_name_mineral Zincite _exptl_crystal_density_diffrn 5.67 _publ_section_title 'Remeasurement of the structure of hexagonal Zn O' loop_ _citation_id _citation_journal_full _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 1233 1236 ACBCAR loop_ _publ_author_name 'Abrahams, S.C.' 'Bernstein, J.L.' _cell_length_a 3.24986(1) _cell_length_b 3.24986(1) _cell_length_c 5.20662(1) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_volume 47.62 _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 0.0378 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' 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 Zn2+ 2 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 Zn1 Zn2+ 2 b 0.3333 0.6667 0 0.63 1. 0 O1 O2- 2 b 0.3333 0.6667 0.3825(14) 0.68 1. 0 #End of TTdata_26170-ICSD #(C) 2017 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved. data_65119-ICSD _database_code_ICSD 65119 _audit_creation_date 1989-06-19 _audit_update_record 1999-11-30 _chemical_name_systematic 'Zinc oxide' _chemical_formula_structural 'Zn O' _chemical_formula_sum 'O1 Zn1' _chemical_name_structure_type Wurtzite-ZnS(2H) _chemical_name_mineral Zincite _exptl_crystal_density_diffrn 5.72 _cell_measurement_temperature 20. _publ_section_title ; Atomic displacement, anharmonic thermal vibration, expansivity and pyroelectric coefficient thermal dependences in Zn O. ; loop_ _citation_id _citation_journal_full _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Acta Crystallographica, Section B: Structural Science' 1989 45 34 40 ASBSDK loop_ _publ_author_name 'Albertsson, J.' 'Abrahams, S.C.' 'Kvick, A.' _cell_length_a 3.2417(8) _cell_length_b 3.2417(8) _cell_length_c 5.1876(8) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_volume 47.21 _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 0.0225 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' 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 Zn2+ 2 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 Zn1 Zn2+ 2 b 0.3333 0.6667 0 . 1. 0 O1 O2- 2 b 0.3333 0.6667 0.3819(1) . 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 Zn1 Zn2+ 0.0009(1) 0.0009(1) 0.0003(1) 0.00045 0 0 O1 O2- 0.0025(2) 0.0025(2) 0.0045(2) 0.00125 0 0 #End of TTdata_65119-ICSD #(C) 2017 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved. data_57450-ICSD _database_code_ICSD 57450 _audit_creation_date 2005-04-01 _audit_update_record 2007-08-01 _chemical_name_systematic 'Zinc oxide' _chemical_formula_structural 'Zn O' _chemical_formula_sum 'O1 Zn1' _chemical_name_structure_type Wurtzite-ZnS(2H) _chemical_name_mineral Zincite _exptl_crystal_density_diffrn 5.68 _publ_section_title 'Anharmonic thermal vibrations in Zn O' loop_ _citation_id _citation_journal_full _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Canadian Mineralogist' 1985 23 647 654 CAMIA6 loop_ _publ_author_name 'Kihara, K.' 'Donnay, G.' _cell_length_a 3.2494(9) _cell_length_b 3.2494 _cell_length_c 5.2038(14) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_volume 47.58 _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 0.0102 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' 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 Zn2+ 2 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 Zn1 Zn2+ 2 b 0.3333 0.6667 0 . 1. 0 O1 O2- 2 b 0.3333 0.6667 0.3821(1) . 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 Zn1 Zn2+ .0182(1) .0182 .0054(1) .0091 0 0 O1 O2- .0181(2) .0181 .0054(2) .00905 0 0 #End of TTdata_57450-ICSD |
2楼2018-04-30 01:19:06
lindlar0078
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3楼2018-04-30 01:21:05
快乐的小飞侠
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4楼2018-04-30 17:04:55
