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小中子

木虫 (著名写手)

[求助] 求助四个cif文件，请大侠帮忙已有2人参与

求助fe2+2sio4（pdf#34-0178）、wo3（pdf#83-0950）、wo3·0.33h2o（pdf#72-0199）、wo3·h2o（pdf#43-0679）的.cif，谢谢！
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1楼2024-01-03 11:29:54
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NickHu

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【答案】应助回帖

感谢参与，应助指数 +1
链接: https://pan.baidu.com/s/14FH9-F4psl2qIQp_vCkD-A?pwd=zpba 提取码: zpba 复制这段内容后打开百度网盘手机App，操作更方便哦
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2楼2024-01-03 21:16:04
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NickHu

至尊木虫 (著名写手)
不好意思，看错标题了
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3楼2024-01-03 21:18:19
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NickHu

至尊木虫 (著名写手)
引用回帖:
2楼: Originally posted by NickHu at 2024-01-03 21:16:04
链接: https://pan.baidu.com/s/14FH9-F4psl2qIQp_vCkD-A?pwd=zpba 提取码: zpba 复制这段内容后打开百度网盘手机App，操作更方便哦

不好意思lz，我搞错了，给的不是cif文件
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4楼2024-01-03 21:19:22
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wangyikeco

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newbie

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
小中子: 金币+50, ★有帮助 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
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5楼2024-01-03 22:32:52
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小中子

木虫 (著名写手)
引用回帖:
2楼: Originally posted by NickHu at 2024-01-03 21:16:04
链接: https://pan.baidu.com/s/14FH9-F4psl2qIQp_vCkD-A?pwd=zpba 提取码: zpba 复制这段内容后打开百度网盘手机App，操作更方便哦

谢谢，请问有cif文件吗？
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6楼2024-01-04 08:43:16
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小中子

木虫 (著名写手)
引用回帖:
5楼: Originally posted by wangyikeco at 2024-01-03 22:32:52
# 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
_ ...

请问其它三个的cif，您有吗？谢谢
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7楼2024-01-04 08:46:02
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wangyikeco

木虫 (正式写手)

newbie

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小中子: 金币+50, ★★★很有帮助, 谢谢 2024-01-04 19:15:35
引用回帖:
6楼: Originally posted by 小中子 at 2024-01-04 08:43:16
谢谢，请问有cif文件吗？...

#------------------------------------------------------------------------------
#$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),
# http://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
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8楼2024-01-04 12:35:17
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wangyikeco

木虫 (正式写手)

newbie

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小中子: 金币+50, ★★★很有帮助, 谢谢 2024-01-04 19:15:26
#------------------------------------------------------------------------------
#$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),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://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
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9楼2024-01-04 12:37:42
 已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

wangyikeco

木虫 (正式写手)

newbie

【答案】应助回帖

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小中子: 金币+50, ★★★很有帮助, 谢谢 2024-01-04 19:15:14
#------------------------------------------------------------------------------
#$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),
# http://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
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