求四方晶型Bi2O2CO3的晶胞参数，以便用ms作晶胞结构图
如下是我自己从FindIt-[ICSD 1]中得到的四方晶型Bi2O2CO3的晶胞参数，做出的超晶胞结构图如图1所示，但文献中报道的是如图2所示的超晶胞结构图，不知道是我的作图方法有误，还是如下我自己作图的晶胞参数有误？请虫子高手们教教我正确的作图方法或赐予我正确的四方晶型Bi2O2CO3的晶胞参数，拜托了，万分感谢！
Chem Name Bismuth Dioxide Carbonate
Structured Bi2 O2 C O3
Sum C1 Bi2 O5
ANX AB2X5
Min Name Bismutite
D(calc) 8.27
Title On the crystal structure of Bi2 O2 C O3 (bismutite) and Ca Bi2 O2 (C
O3)2 (beyerite)
Author(s) Lagercrantz, A.;Sillen, L.G.
Reference Arkiv foer Kemi, Mineralogi och Geologi, A
(1948), 25(2), 1-21
Unit Cell 3.867 3.867 13.686 90. 90. 90.
Vol 204.66
Z 2
Space Group I 4/m m m
SG Number 139
Cryst Sys tetragonal
Pearson tI16
Wyckoff m2 h e2 d b
Red Cell I 3.867 3.867 7.369 105.211 105.211 89.999 102.328
Trans Red 1.000 0.000 0.000 / 0.000 -1.000 0.000 / -0.500 0.500 -0.500
Comments O of CO3 split on 6 different positions
Total SOF on at least one site differs from unity (SOF <
0.997 resp. SOF > 1.003)
Compound with mineral name: Bismutite
The structure has been assigned a PDF number (calculated
powder diffraction data): 01-073-6504
The structure has been assigned a PDF number (experimental
powder diffraction data): 41-1488
X-ray diffraction from single crystal
No R value given in the paper.
At least one temperature factor missing in the paper.
Atom # OX SITE x y z SOF H
Bi 1 +3 4 e 0 0 0.160(3) 1. 0
O 1 -2 4 d 0 0.5 0.25 1. 0
C 1 +4 2 b 0 0 0.5 1. 0
O 2 -2 4 e 0 0 0.591 0.25 0
O 3 -2 16 m 0.114 0.114 0.579 0.125 0
O 4 -2 16 m 0.197 0.197 0.546 0.125 0
O 5 -2 8 h 0.228 0.228 0.5 0.125 0
*end for ICSD #36245
自画的四方晶型Bi2O2CO3的超晶胞图
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你可问本论坛:geode他有再用ICDS,看他会不会吧你将数据导入MS
很抱歉我没用过MS,我有说是用其他软件!
http://ishare.iask.sina.com.cn/f/12633549.html
http://ishare.iask.sina.com.cn/f/23813468.html
第一个:讲ICDS如何在MS设定
第二个讲:MS的castep力场,其他请自己搜寻下载
尽可能在"李明宪""淡江"Castep"找,他是物理与无机castep的指导教授
Materials Studio CASTEP计算化学进阶训练课程-李明憲-淡江大學物理系.PDF
http://ishare.iask.sina.com.cn/f/12633533.html
http://muchong.com/bbs/viewthread.php?tid=3303962&page=1
见 查找cif文件，有关于findit使用的简单介绍。(geode兄Po文)
#### CIF created by Crystallographica 2 ####
data_BismuthDioxideCarbonate
_audit_creation_method 'Crystallographica 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.867
_cell_length_b 3.867
_cell_length_c 13.686
_cell_volume 204.656
_cgraph_comments 'On the crystal structure of Bi2 O2 C O3 (bismutite) and Ca
Bi2 O2 (C O3)2 (beyerite)
'
_cgraph_title 'Bismuth Dioxide Carbonate'
_chemical_formula_sum 'Bi2 O2 C O3'
_symmetry_space_group_name_H-M 'I 4/m m m'
_symmetry_space_group_name_Hall '-I 4 2'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, y+1/2, z+1/2'
'-x, -y, -z'
'-x+1/2, -y+1/2, -z+1/2'
'-y, x, z'
'-y+1/2, x+1/2, z+1/2'
'y, -x, -z'
'y+1/2, -x+1/2, -z+1/2'
'-x, -y, z'
'-x+1/2, -y+1/2, z+1/2'
'x, y, -z'
'x+1/2, y+1/2, -z+1/2'
'y, -x, z'
'y+1/2, -x+1/2, z+1/2'
'-y, x, -z'
'-y+1/2, x+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, y, z'
'-x+1/2, y+1/2, z+1/2'
'-x, y, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y, z'
'x+1/2, -y+1/2, z+1/2'
'y, x, -z'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, z'
'-y+1/2, -x+1/2, z+1/2'
'-y, -x, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y, x, z'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Bi1 Bi3+ 0 0 0.16 0 Uiso 1
O1 O2- 0 0.5 0.25 0 Uiso 1
C1 C 0 0 0.5 0 Uiso 1
O2 O2- 0 0 0.591 0 Uiso 0.25
O3 O2- 0.114 0.114 0.579 0 Uiso 0.125
O4 O2- 0.197 0.197 0.546 0 Uiso 0.125
O5 O2- 0.228 0.228 0.5 0 Uiso 0.125
_eof
#### End of Crystallographic Information File ####，
http://rruff.geo.arizona.edu/doclib/cm/vol40/CM40_693.pdf
see DATA.cif:
data_global
_chemical_name_mineral 'Bismutite'
loop_
_publ_author_name
'Grice J D'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 40
_journal_year 2002
_journal_page_first 693
_journal_page_last 698
_publ_section_title
;
A solution to the crystal structures of bismutite and beyerite
;
_database_code_amcsd 0005770
_chemical_formula_sum 'Bi2 C O5'
_cell_length_a 3.865
_cell_length_b 3.862
_cell_length_c 13.675
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 204.122
_exptl_crystal_density_diffrn 8.297
_symmetry_space_group_name_H-M 'I m m 2'
loop_
_space_group_symop_operation_xyz
'x,y,z'
'1/2+x,1/2+y,1/2+z'
'x,-y,z'
'1/2+x,1/2-y,1/2+z'
'-x,y,z'
'1/2-x,1/2+y,1/2+z'
'-x,-y,z'
'1/2-x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Bi1 0.00000 0.00000 0.00000 0.01640
Bi2 0.50000 0.50000 0.18433 0.01710
C 0.00000 0.00000 0.33800 0.01200
O1 0.00000 0.50000 0.10400 0.01900
O2 0.50000 0.00000 0.10200 0.01400
O3 0.00000 0.28600 0.30500 0.03800
O4 0.00000 0.00000 0.44300 0.02700
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
Bi1 0.01470 0.01160 0.02280 0.00000 0.00000 0.00000
Bi2 0.01500 0.00610 0.03030 0.00000 0.00000 0.00000
C 0.01400 0.01400 0.00600 0.00000 0.00000 0.00000
O1 0.01800 0.01900 0.02000 0.00000 0.00000 0.00000
O2 0.01600 0.01000 0.01800 0.00000 0.00000 0.00000
O3 0.03800 0.03700 0.03800 0.00000 0.00000 0.00000
O4 0.03100 0.03300 0.01800 0.00000 0.00000 0.00000