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[求助]
求助四個(gè)cif文件，請(qǐng)大俠幫忙 已有2人參與
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求助fe2+2sio4（pdf#34-0178）、wo3（pdf#83-0950）、wo3·0.33h2o（pdf#72-0199）、wo3·h2o（pdf#43-0679）的.cif，謝謝！ |
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NickHu
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| 鏈接: https://pan.baidu.com/s/14FH9-F4psl2qIQp_vCkD-A?pwd=zpba 提取碼: zpba 復(fù)制這段內(nèi)容后打開(kāi)百度網(wǎng)盤手機(jī)App，操作更方便哦 |
2樓2024-01-03 21:16:04
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3樓2024-01-03 21:18:19
NickHu
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wangyikeco
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★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
小中子: 金幣+50, ★有幫助 2024-01-04 08:45:29
感謝參與，應(yīng)助指數(shù) +1
小中子: 金幣+50, ★有幫助 2024-01-04 08:45:29
|
# generated using pymatgen data_WO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.71889400 _cell_length_b 7.68022200 _cell_length_c 7.75095859 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.18311715 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural WO3 _chemical_formula_sum 'W8 O24' _cell_volume 459.49633215 _cell_formula_units_Z 8 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 W W0 1 0.51143300 0.75306400 0.76530500 1 W W1 1 0.48856700 0.24693600 0.23469500 1 W W2 1 0.01094900 0.75514300 0.73477700 1 W W3 1 0.98905100 0.24485700 0.26522300 1 W W4 1 0.51143300 0.74693600 0.26530500 1 W W5 1 0.48856700 0.25306400 0.73469500 1 W W6 1 0.01094900 0.74485700 0.23477700 1 W W7 1 0.98905100 0.25514300 0.76522300 1 O O8 1 0.99885400 0.76742800 0.99685000 1 O O9 1 0.00114600 0.23257200 0.00315000 1 O O10 1 0.49893400 0.76631700 0.50343600 1 O O11 1 0.50106600 0.23368300 0.49656400 1 O O12 1 0.49893400 0.73368300 0.00343600 1 O O13 1 0.50106600 0.26631700 0.99656400 1 O O14 1 0.99885400 0.73257200 0.49685000 1 O O15 1 0.00114600 0.26742800 0.50315000 1 O O16 1 0.98735700 0.00112400 0.73243500 1 O O17 1 0.01264300 0.99887600 0.26756500 1 O O18 1 0.48694100 0.50096800 0.73371300 1 O O19 1 0.51305900 0.49903200 0.26628700 1 O O20 1 0.51305900 0.00096800 0.76628700 1 O O21 1 0.48694100 0.99903200 0.23371300 1 O O22 1 0.01264300 0.50112400 0.76756500 1 O O23 1 0.98735700 0.49887600 0.23243500 1 O O24 1 0.74649300 0.26299200 0.75463500 1 O O25 1 0.25350700 0.73700800 0.24536500 1 O O26 1 0.24644100 0.23717400 0.74559800 1 O O27 1 0.75355900 0.76282600 0.25440200 1 O O28 1 0.74649300 0.23700800 0.25463500 1 O O29 1 0.25350700 0.76299200 0.74536500 1 O O30 1 0.24644100 0.26282600 0.24559800 1 O O31 1 0.75355900 0.73717400 0.75440200 1 |
5樓2024-01-03 22:32:52
6樓2024-01-04 08:43:16
7樓2024-01-04 08:46:02
wangyikeco
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【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小中子: 金幣+50, ★★★很有幫助, 謝謝 2024-01-04 19:15:35
小中子: 金幣+50, ★★★很有幫助, 謝謝 2024-01-04 19:15:35
|
#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: svn://www.crystallography.net/cod/cif/1/52/99/1529934.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # https://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1529934 loop_ _publ_author_name 'Finger, L.W.' 'Hazen, R.M.' 'Yagi, T.' _publ_section_title ; High-pressure crystal structures of the spinel polymorphs of Fe2 Si O4 and Ni2 Si O4 ; _journal_name_full 'Carnegie Institution of Washington: Yearbook' _journal_page_first 504 _journal_page_last 505 _journal_volume 76 _journal_year 1977 _chemical_formula_sum 'Fe2 O4 Si' _chemical_name_systematic 'Fe2 (Si O4)' _space_group_IT_number 227 _symmetry_space_group_name_Hall '-F 4vw 2vw 3' _symmetry_space_group_name_H-M 'F d -3 m :2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 8.211 _cell_length_b 8.211 _cell_length_c 8.211 _cell_volume 553.590 _citation_journal_id_ASTM CIWYAO _cod_data_source_file Finger_CIWYAO_1977_200.cif _cod_data_source_block Fe2O4Si1 _cod_original_cell_volume 553.59 _cod_original_formula_sum 'Fe2 O4 Si1' _cod_database_code 1529934 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x+1/4,z+1/4 -x+3/4,-y+1/4,z+1/2 y+3/4,-x,z+3/4 x,-y+1/4,-z+1/4 y+3/4,x+1/4,-z+1/2 -x+3/4,y,-z+3/4 -y,-x,-z z,x,y -x,z+1/4,y+1/4 -z+3/4,-x+1/4,y+1/2 x+3/4,-z,y+3/4 z,-x+1/4,-y+1/4 x+3/4,z+1/4,-y+1/2 -z+3/4,x,-y+3/4 -x,-z,-y y,z,x y+1/2,-z+3/4,-x+1/4 z+1/4,y+3/4,-x+1/2 -y+1/4,z+1/2,-x+3/4 -z,-y+1/2,-x+1/2 -y+1/4,-z+1/4,x z+1/4,-y,x+1/4 -z+1/2,y+1/4,x+3/4 -x,-y,-z y,-x-1/4,-z-1/4 x-3/4,y-1/4,-z-1/2 -y-3/4,x,-z-3/4 -x,y-1/4,z-1/4 -y-3/4,-x-1/4,z-1/2 x-3/4,-y,z-3/4 y,x,z -z,-x,-y x,-z-1/4,-y-1/4 z-3/4,x-1/4,-y-1/2 -x-3/4,z,-y-3/4 -z,x-1/4,y-1/4 -x-3/4,-z-1/4,y-1/2 z-3/4,-x,y-3/4 x,z,y -y,-z,-x -y-1/2,z-3/4,x-1/4 -z-1/4,-y-3/4,x-1/2 y-1/4,-z-1/2,x-3/4 z,y-1/2,x-1/2 y-1/4,z-1/4,-x -z-1/4,y,-x-1/4 z-1/2,-y-1/4,-x-3/4 x,y+1/2,z+1/2 -y,x+3/4,z+3/4 -x+3/4,-y+3/4,z+1 y+3/4,-x+1/2,z+5/4 x,-y+3/4,-z+3/4 y+3/4,x+3/4,-z+1 -x+3/4,y+1/2,-z+5/4 -y,-x+1/2,-z+1/2 z,x+1/2,y+1/2 -x,z+3/4,y+3/4 -z+3/4,-x+3/4,y+1 x+3/4,-z+1/2,y+5/4 z,-x+3/4,-y+3/4 x+3/4,z+3/4,-y+1 -z+3/4,x+1/2,-y+5/4 -x,-z+1/2,-y+1/2 y,z+1/2,x+1/2 y+1/2,-z+5/4,-x+3/4 z+1/4,y+5/4,-x+1 -y+1/4,z+1,-x+5/4 -z,-y+1,-x+1 -y+1/4,-z+3/4,x+1/2 z+1/4,-y+1/2,x+3/4 -z+1/2,y+3/4,x+5/4 -x,-y+1/2,-z+1/2 y,-x+1/4,-z+1/4 x-3/4,y+1/4,-z -y-3/4,x+1/2,-z-1/4 -x,y+1/4,z+1/4 -y-3/4,-x+1/4,z x-3/4,-y+1/2,z-1/4 y,x+1/2,z+1/2 -z,-x+1/2,-y+1/2 x,-z+1/4,-y+1/4 z-3/4,x+1/4,-y -x-3/4,z+1/2,-y-1/4 -z,x+1/4,y+1/4 -x-3/4,-z+1/4,y z-3/4,-x+1/2,y-1/4 x,z+1/2,y+1/2 -y,-z+1/2,-x+1/2 -y-1/2,z-1/4,x+1/4 -z-1/4,-y-1/4,x y-1/4,-z,x-1/4 z,y,x y-1/4,z+1/4,-x+1/2 -z-1/4,y+1/2,-x+1/4 z-1/2,-y+1/4,-x-1/4 x+1/2,y,z+1/2 -y+1/2,x+1/4,z+3/4 -x+5/4,-y+1/4,z+1 y+5/4,-x,z+5/4 x+1/2,-y+1/4,-z+3/4 y+5/4,x+1/4,-z+1 -x+5/4,y,-z+5/4 -y+1/2,-x,-z+1/2 z+1/2,x,y+1/2 -x+1/2,z+1/4,y+3/4 -z+5/4,-x+1/4,y+1 x+5/4,-z,y+5/4 z+1/2,-x+1/4,-y+3/4 x+5/4,z+1/4,-y+1 -z+5/4,x,-y+5/4 -x+1/2,-z,-y+1/2 y+1/2,z,x+1/2 y+1,-z+3/4,-x+3/4 z+3/4,y+3/4,-x+1 -y+3/4,z+1/2,-x+5/4 -z+1/2,-y+1/2,-x+1 -y+3/4,-z+1/4,x+1/2 z+3/4,-y,x+3/4 -z+1,y+1/4,x+5/4 -x+1/2,-y,-z+1/2 y+1/2,-x-1/4,-z+1/4 x-1/4,y-1/4,-z -y-1/4,x,-z-1/4 -x+1/2,y-1/4,z+1/4 -y-1/4,-x-1/4,z x-1/4,-y,z-1/4 y+1/2,x,z+1/2 -z+1/2,-x,-y+1/2 x+1/2,-z-1/4,-y+1/4 z-1/4,x-1/4,-y -x-1/4,z,-y-1/4 -z+1/2,x-1/4,y+1/4 -x-1/4,-z-1/4,y z-1/4,-x,y-1/4 x+1/2,z,y+1/2 -y+1/2,-z,-x+1/2 -y,z-3/4,x+1/4 -z+1/4,-y-3/4,x y+1/4,-z-1/2,x-1/4 z+1/2,y-1/2,x y+1/4,z-1/4,-x+1/2 -z+1/4,y,-x+1/4 z,-y-1/4,-x-1/4 x+1/2,y+1/2,z -y+1/2,x+3/4,z+1/4 -x+5/4,-y+3/4,z+1/2 y+5/4,-x+1/2,z+3/4 x+1/2,-y+3/4,-z+1/4 y+5/4,x+3/4,-z+1/2 -x+5/4,y+1/2,-z+3/4 -y+1/2,-x+1/2,-z z+1/2,x+1/2,y -x+1/2,z+3/4,y+1/4 -z+5/4,-x+3/4,y+1/2 x+5/4,-z+1/2,y+3/4 z+1/2,-x+3/4,-y+1/4 x+5/4,z+3/4,-y+1/2 -z+5/4,x+1/2,-y+3/4 -x+1/2,-z+1/2,-y y+1/2,z+1/2,x y+1,-z+5/4,-x+1/4 z+3/4,y+5/4,-x+1/2 -y+3/4,z+1,-x+3/4 -z+1/2,-y+1,-x+1/2 -y+3/4,-z+3/4,x z+3/4,-y+1/2,x+1/4 -z+1,y+3/4,x+3/4 -x+1/2,-y+1/2,-z y+1/2,-x+1/4,-z-1/4 x-1/4,y+1/4,-z-1/2 -y-1/4,x+1/2,-z-3/4 -x+1/2,y+1/4,z-1/4 -y-1/4,-x+1/4,z-1/2 x-1/4,-y+1/2,z-3/4 y+1/2,x+1/2,z -z+1/2,-x+1/2,-y x+1/2,-z+1/4,-y-1/4 z-1/4,x+1/4,-y-1/2 -x-1/4,z+1/2,-y-3/4 -z+1/2,x+1/4,y-1/4 -x-1/4,-z+1/4,y-1/2 z-1/4,-x+1/2,y-3/4 x+1/2,z+1/2,y -y+1/2,-z+1/2,-x -y,z-1/4,x-1/4 -z+1/4,-y-1/4,x-1/2 y+1/4,-z,x-3/4 z+1/2,y,x-1/2 y+1/4,z+1/4,-x -z+1/4,y+1/2,-x-1/4 z,-y+1/4,-x-3/4 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Si1 Si+4 0.125 0.125 0.125 1 0.0 O1 O-2 0.2409 0.2409 0.2409 1 0.0 Fe1 Fe+2 0.5 0.5 0.5 1 0.0 |
8樓2024-01-04 12:35:17
wangyikeco
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★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小中子: 金幣+50, ★★★很有幫助, 謝謝 2024-01-04 19:15:26
小中子: 金幣+50, ★★★很有幫助, 謝謝 2024-01-04 19:15:26
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#------------------------------------------------------------------------------ #$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $ #$Revision: 282068 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004174.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # https://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # https://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9004174 loop_ _publ_author_name 'Szymanski, J. T.' 'Roberts, A. C.' _publ_section_title ; The crystal structure of tungstite, WO3.H2O ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 681 _journal_page_last 688 _journal_volume 22 _journal_year 1984 _chemical_formula_sum 'H2 O4 W' _chemical_name_mineral Tungstite _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2bc 2a' _symmetry_space_group_name_H-M 'P m n b' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 5.249 _cell_length_b 10.711 _cell_length_c 5.133 _cell_volume 288.588 _database_code_amcsd 0005199 _exptl_crystal_density_diffrn 5.751 _cod_original_formula_sum 'W O4 H2' _cod_database_code 9004174 loop_ _space_group_symop_operation_xyz x,y,z 1/2-x,y,z 1/2+x,-y,-z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z x,1/2+y,1/2-z -x,1/2-y,1/2+z -x,-y,-z loop_ _atom_site_aniso_label _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 W 0.00720 0.01540 0.00830 0.00000 0.00000 -0.00280 O1 0.03400 0.02400 0.01500 0.00000 0.00000 -0.00200 O2 0.01700 0.02000 0.01500 0.00000 0.00000 0.00200 O3 0.06100 0.02000 0.07400 -0.00600 -0.00600 -0.00600 H1 0.03300 0.03300 0.03300 0.00000 0.00000 0.00000 H2 0.03300 0.03300 0.03300 0.00000 0.00000 0.00000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z W 0.25000 0.22090 -0.00370 O1 0.25000 0.43600 0.07500 O2 0.25000 0.06600 -0.06400 O3 0.49500 0.22700 0.24900 H1 0.25000 0.47900 0.20000 H2 0.25000 0.47800 -0.05500 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0005199 |
9樓2024-01-04 12:37:42
wangyikeco
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【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小中子: 金幣+50, ★★★很有幫助, 謝謝 2024-01-04 19:15:14
小中子: 金幣+50, ★★★很有幫助, 謝謝 2024-01-04 19:15:14
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#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004050.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # https://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1004050 loop_ _publ_author_name 'Gerand, B' 'Nowogrocki, G' 'Figlarz, M' _publ_section_title ; A new tungsten trioxide hydrate, W O~3~ (H~2~ O)~0.33~: Preparation, characterization and crystallographic study ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 312 _journal_page_last 320 _journal_paper_doi 10.1016/0022-4596(81)90062-1 _journal_volume 38 _journal_year 1981 _chemical_formula_structural 'W O3 (H2 O)0.33' _chemical_formula_sum 'H0.66 O3.33 W' _chemical_name_systematic 'Tungsten oxide 0.3-hydrate' _space_group_IT_number 42 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 42 _symmetry_space_group_name_Hall 'F 2 -2' _symmetry_space_group_name_H-M 'F m m 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 12 _cell_length_a 7.359(3) _cell_length_b 12.513(6) _cell_length_c 7.704(5) _cell_volume 709.4 _refine_ls_R_factor_all 0.057 _cod_original_formula_sum 'H.66 O3.33 W' _cod_database_code 1004050 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z -x,y,z x,-y,z x,1/2+y,1/2+z 1/2+x,y,1/2+z 1/2+x,1/2+y,z -x,1/2-y,1/2+z 1/2-x,-y,1/2+z 1/2-x,1/2-y,z -x,1/2+y,1/2+z 1/2-x,y,1/2+z 1/2-x,1/2+y,z x,1/2-y,1/2+z 1/2+x,-y,1/2+z 1/2+x,1/2-y,z 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_calc_flag W1 W6+ 8 b 0.25 0.25 0. 1. 0 d W2 W6+ 4 a 0. 0. -0.06(4) 1. 0 d O1 O2- 8 c 0. 0.29(2) 0.04(5) 1. 0 d O2 O2- 16 e 0.17(2) 0.11(2) 0.01(4) 1. 0 d O3 O2- 8 b 0.25 0.25 0.25 1. 0 d O4 O2- 4 a 0. 0. 0.21(6) 1. 2 d O5 O2- 4 a 0. 0. 0.70(5) 1. 0 d H1 H1+ 16 e -1. -1. -1. 0.5 0 dum loop_ _atom_type_symbol _atom_type_oxidation_number W6+ 6.000 O2- -2.000 H1+ 1.000 |
10樓2024-01-04 12:39:21
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