24小时热门版块排行榜    

查看: 1297  |  回复: 3
当前只显示满足指定条件的回帖,点击这里查看本话题的所有回帖

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
回复此楼
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

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
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 4 个回答

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
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

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
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
普通表情 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[考研] 研究生招生 +3 徐海涛11 2026-03-10 6/300 2026-03-10 12:43 by 徐海涛11
[考研] 一志愿天津大学材料与化工275求调剂 10+4 穿只靴子 2026-03-07 15/750 2026-03-10 10:07 by 30660438
[考研] 新疆大学地质与矿业工程学院招生 +24 another12 2026-03-04 32/1600 2026-03-10 01:15 by 1111--
[考研] 接受26届调剂生 +20 猪猪猪毛 2026-03-06 20/1000 2026-03-10 00:32 by Dynamic_
[考研] 考研材料与化工,求调剂 +3 戏精丹丹丹 2026-03-09 3/150 2026-03-10 00:31 by wdwdoo
[硕博家园] 2026级硕士研究生招生/调剂 +3 知足常乐的乐 2026-03-06 5/250 2026-03-09 20:56 by 木瓜膏
[考研] 材料与化工,291分,求调剂 +13 咕噜咕噜123123 2026-03-04 15/750 2026-03-09 09:32 by 30660438
[考研] 293一志愿华东理工 0817化学工程与技术 调剂 +5 fjj0912 2026-03-07 5/250 2026-03-09 09:13 by 30660438
[考研] 0703化学求调剂,总分309分,一志愿华南师范 +3 花与叶@ 2026-03-08 3/150 2026-03-09 05:48 by houyaoxu
[考研] 334求调剂 +8 Trying] 2026-03-06 8/400 2026-03-08 14:51 by hmn_wj
[考研] 一志愿郑大071000分数282求调剂 +3 研研颜 2026-03-05 7/350 2026-03-07 22:33 by 帆船哥
[考研] 2026调剂】考试A区0703化学类323分 诚求接收 +3 卷柏卷柏 2026-03-05 4/200 2026-03-07 17:00 by yuandd_2001
[考研] 一志愿中石油,化学工程,301求调剂 +4 豚馒枳枳 2026-03-04 4/200 2026-03-06 22:15 by 星空星月
[考研] 306求调剂 +7 Bahati 2026-03-05 7/350 2026-03-06 22:11 by 星空星月
[考研] 复试调剂 +7 呼呼?~+123456 2026-03-05 10/500 2026-03-06 16:07 by @飒飒飒飒
[考研] 08工科求调剂 +3 隆LLL 2026-03-06 4/200 2026-03-06 15:26 by 隆LLL
[考研] 求调剂 +3 泡了个椒 2026-03-04 4/200 2026-03-05 14:37 by 泡了个椒
[考研] 材料学硕080500复试调剂294 +3 四叶zjz 2026-03-04 3/150 2026-03-05 07:09 by kunm555
[考研] 322分 085600求调剂,有互联网+国金及主持省级大创经历 +6 熊境喆 2026-03-04 6/300 2026-03-04 20:32 by kakakapanpan
[考研] 306求调剂 +7 张张张张oo 2026-03-03 7/350 2026-03-03 21:35 by L135790
信息提示
请填处理意见