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春迷雨蔓

新虫 (小有名气)

[交流] 蒙脱石晶体 已有2人参与

求蒙脱石晶体的cif文件,求大神帮帮我
邮箱522167977@qq.com

发自小木虫Android客户端

最基础的蒙脱石分子结构
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taochn

铁杆木虫 (著名写手)


小木虫: 金币+0.5, 给个红包,谢谢回帖
data_global
_chemical_name_mineral 'Montmorillonite'
loop_
_publ_author_name
'Viani A'
'Gualtieri A'
'Artioli G'
_journal_name_full 'American Mineralogist'
_journal_volume 87
_journal_year 2002
_journal_page_first 966
_journal_page_last 975
_publ_section_title
;
The nature of disorder in montmorillonite by simulation of X-ray powder patterns
Note: Structural simulation model
;
_database_code_amcsd 0002868
_chemical_formula_sum 'Al2 Si4 O12 Ca.5'
_chemical_formula_sum ''
_cell_length_a 5.18
_cell_length_b 8.98
_cell_length_c 15.00
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 697.746
_exptl_crystal_density_diffrn      1.801
_symmetry_space_group_name_H-M 'P 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Al   0.87530   0.33300   0.22140   1.00000   0.02000
Al   0.87530   0.66700   0.22140   1.00000   0.02000
Al   0.37530   0.83300   0.22140   1.00000   0.02000
Al   0.37530   0.16700   0.22140   1.00000   0.02000
Si   0.55880   0.32900   0.04300   1.00000   0.02000
Si   0.55880   0.67100   0.04300   1.00000   0.02000
Si   0.69190   0.82900   0.39990   1.00000   0.02000
Si   0.69190   0.17100   0.39990   1.00000   0.02000
Si   0.05880   0.82900   0.04300   1.00000   0.02000
Si   0.05880   0.17100   0.04300   1.00000   0.02000
Si   0.19190   0.32900   0.39990   1.00000   0.02000
Si   0.19190   0.67100   0.39990   1.00000   0.02000
O   0.51340   0.50000   0.00990   1.00000   0.02000
O   0.82800   0.72800   0.00000   1.00000   0.02000
O   0.82800   0.27200   0.00000   1.00000   0.02000
O   0.49540   0.00000   0.15200   1.00000   0.02000
O   0.56820   0.69100   0.14870   1.00000   0.02000
O   0.57220   0.30900   0.14870   1.00000   0.02000
O   0.73730   0.00000   0.43290   1.00000   0.02000
O   0.42270   0.22800   0.44280   1.00000   0.02000
O   0.42270   0.77200   0.44280   1.00000   0.02000
O   0.75530   0.50000   0.29080   1.00000   0.02000
O   0.68240   0.19100   0.29410   1.00000   0.02000
O   0.67840   0.80900   0.29410   1.00000   0.02000
O   0.01340   0.00000   0.00990   1.00000   0.02000
O   0.32800   0.22800   0.00000   1.00000   0.02000
O   0.32800   0.77200   0.00000   1.00000   0.02000
O   0.99540   0.50000   0.15200   1.00000   0.02000
O   0.06820   0.19100   0.14870   1.00000   0.02000
O   0.07220   0.80900   0.14870   1.00000   0.02000
O   0.23730   0.50000   0.43290   1.00000   0.02000
O   0.92270   0.72800   0.44280   1.00000   0.02000
O   0.92270   0.27200   0.44280   1.00000   0.02000
O   0.25530   0.00000   0.29080   1.00000   0.02000
O   0.18240   0.69100   0.29410   1.00000   0.02000
O   0.17840   0.30900   0.29410   1.00000   0.02000
Ca   0.18930   0.00000   0.72150   0.50000   0.02000
Ca   0.68930   0.50000   0.72150   0.50000   0.02000
2楼2019-05-23 09:31:11
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taochn

铁杆木虫 (著名写手)

data_global
_chemical_name_mineral 'Montebrasite'
loop_
_publ_author_name
'Groat L A'
'Chakoumakos B C'
'Brouwer D H'
'Hoffman C M'
'Fyfe C A'
'Morell H'
'Schultz A J'
_journal_name_full 'American Mineralogist'
_journal_volume 88
_journal_year 2003
_journal_page_first 195
_journal_page_last 210
_publ_section_title
;
The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
and REDOR NMR study
Sample: from Dunton Gem Min, Oxford County, Maine at T = 15 K
;
_database_code_amcsd 0002956
_chemical_formula_sum 'P Al O4.96 F.04 H.96 Li'
_chemical_formula_sum ''
_cell_length_a 6.7114
_cell_length_b 7.7048
_cell_length_c 7.0187
_cell_angle_alpha 91.320
_cell_angle_beta 117.949
_cell_angle_gamma 91.784
_cell_volume 320.159
_exptl_crystal_density_diffrn      3.029
_symmetry_space_group_name_H-M 'C -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
P   0.98360   0.34240   0.26720   1.00000   0.00320
Al1   0.00000   0.00000   0.00000   1.00000   0.00410
Al2   0.00000   0.00000   0.50000   1.00000   0.00270
O1  -0.31800   0.01460  -0.16110   1.00000   0.00450
O2   0.29790   0.05890   0.57250   1.00000   0.00440
O3   0.10210  -0.22390  -0.39040   1.00000   0.00450
O4   0.02560   0.23570   0.10410   1.00000   0.00480
O   0.04910   0.08940  -0.22550   0.96000   0.00420
F   0.04910   0.08940  -0.22550   0.04000   0.00420
H   0.20630   0.13370   0.84840   0.96000   0.01700
Li1   0.06700  -0.32300   0.32200   0.50000   0.00700
Li2   0.07000  -0.32000   0.30500   0.50000   0.00800
3楼2019-05-23 09:31:35
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山东外飘汉

金虫 (正式写手)


小木虫: 金币+0.5, 给个红包,谢谢回帖
引用回帖:
3楼: Originally posted by taochn at 2019-05-23 09:31:35
data_global
_chemical_name_mineral 'Montebrasite'
loop_
_publ_author_name
'Groat L A'
'Chakoumakos B C'
'Brouwer D H'
'Hoffman C M'
'Fyfe C A'
'Morell H'
'Schultz A J'
_journal_name_full ' ...

你这个怎么没有硅元素啊?不是蒙脱土吧
走好每一天,不后悔!
4楼2022-05-16 19:34:32
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