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daxu

铁杆木虫 (正式写手)

应助: 34 (小学生)
金币: 5840.6
散金: 218
红花: 23
帖子: 824
在线: 761.8小时
虫号: 574494
注册: 2008-06-16
性别: GG
专业: 矿物学(含矿物物理学）

[交流] 求助画一个多面体结构

有高手在么，我实在画不出Al-O6八面体和O4D4四面体来，搞了好长时间，请高手帮帮忙，谢谢

因金币不多，所以拿1个略表心意，见笑了～～～～～～～
cif文件如下：
data_203046-ICSD
#?2005 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD             203046
_audit_creation_date             1990/12/27
_audit_update_record             1999/06/02
_chemical_name_systematic
;
Calcium Aluminium Silicate Deuteriooxide *
;
_chemical_formula_structural    'Ca3 Al2 (Si O4)2.30 (O D)2.8'
_chemical_formula_sum             'D2.8 Al2 Ca3 O12 Si2.3'
_chemical_name_mineral          Hibschite
_publ_section_title
;
OH substitution in garnets: X-ray and neutron diffraction, infrared,
and geometric-modeling studies
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'American Mineralogist' 1989 74 840 851 AMMIAY
loop_
_publ_author_name
'Lager, G.A.'
'Armbruster, T.'
'Rotella, F.J.'
'Rossman, G.R.'
_cell_length_a                   12.0105(3)
_cell_length_b                   12.0105(3)
_cell_length_c                   12.0105(3)
_cell_angle_alpha                90.
_cell_angle_beta                90.
_cell_angle_gamma                90.
_cell_volume                      1732.54
_cell_formula_units_Z             8
_symmetry_space_group_name_H-M    'I a -3 d'
_symmetry_Int_Tables_number       230
_refine_ls_R_factor_all          .026
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 '-z+.75, y+.25, x+.75'
  2 'z+.75, -y+.75, x+.25'
  3 'z+.25, y+.75, -x+.75'
  4 '-z+.25, -y+.25, -x+.25'
  5 'y+.25, x+.75, -z+.75'
  6 '-y+.75, x+.25, z+.75'
  7 'y+.75, -x+.75, z+.25'
  8 '-y+.25, -x+.25, -z+.25'
  9 'x+.75, -z+.75, y+.25'
10 'x+.25, z+.75, -y+.75'
11 '-x+.75, z+.25, y+.75'
12 '-x+.25, -z+.25, -y+.25'
13 'z+.75, -y+.25, -x+.75'
14 '-z+.75, y+.75, -x+.25'
15 '-z+.25, -y+.75, x+.75'
16 'z+.25, y+.25, x+.25'
17 '-y+.25, -x+.75, z+.75'
18 'y+.75, -x+.25, -z+.75'
19 '-y+.75, x+.75, -z+.25'
20 'y+.25, x+.25, z+.25'
21 '-x+.75, z+.75, -y+.25'
22 '-x+.25, -z+.75, y+.75'
23 'x+.75, -z+.25, -y+.75'
24 'x+.25, z+.25, y+.25'
25 '-z+.5, x+.5, y'
26 'z+.5, x, -y+.5'
27 'z, -x+.5, y+.5'
28 '-z, -x, -y'
29 'y, -z+.5, x+.5'
30 '-y+.5, z+.5, x'
31 'y+.5, z, -x+.5'
32 '-y, -z, -x'
33 'x+.5, y, -z+.5'
34 'x, -y+.5, z+.5'
35 '-x+.5, y+.5, z'
36 '-x, -y, -z'
37 'z+.5, -x+.5, -y'
38 '-z+.5, -x, y+.5'
39 '-z, x+.5, -y+.5'
40 'z, x, y'
41 '-y, z+.5, -x+.5'
42 'y+.5, -z+.5, -x'
43 '-y+.5, -z, x+.5'
44 'y, z, x'
45 '-x+.5, -y, z+.5'
46 '-x, y+.5, -z+.5'
47 'x+.5, -y+.5, -z'
48 'x, y, z'
49 '-z+.25, y+.75, x+.25'
50 'z+.25, -y+.25, x+.75'
51 'z+.75, y+.25, -x+.25'
52 '-z+.75, -y+.75, -x+.75'
53 'y+.75, x+.25, -z+.25'
54 '-y+.25, x+.75, z+.25'
55 'y+.25, -x+.25, z+.75'
56 '-y+.75, -x+.75, -z+.75'
57 'x+.25, -z+.25, y+.75'
58 'x+.75, z+.25, -y+.25'
59 '-x+.25, z+.75, y+.25'
60 '-x+.75, -z+.75, -y+.75'
61 'z+.25, -y+.75, -x+.25'
62 '-z+.25, y+.25, -x+.75'
63 '-z+.75, -y+.25, x+.25'
64 'z+.75, y+.75, x+.75'
65 '-y+.75, -x+.25, z+.25'
66 'y+.25, -x+.75, -z+.25'
67 '-y+.25, x+.25, -z+.75'
68 'y+.75, x+.75, z+.75'
69 '-x+.25, z+.25, -y+.75'
70 '-x+.75, -z+.25, y+.25'
71 'x+.25, -z+.75, -y+.25'
72 'x+.75, z+.75, y+.75'
73 '-z, x, y+.5'
74 'z, x+.5, -y'
75 'z+.5, -x, y'
76 '-z+.5, -x+.5, -y+.5'
77 'y+.5, -z, x'
78 '-y, z, x+.5'
79 'y, z+.5, -x'
80 '-y+.5, -z+.5, -x+.5'
81 'x, y+.5, -z'
82 'x+.5, -y, z'
83 '-x, y, z+.5'
84 '-x+.5, -y+.5, -z+.5'
85 'z, -x, -y+.5'
86 '-z, -x+.5, y'
87 '-z+.5, x, -y'
88 'z+.5, x+.5, y+.5'
89 '-y+.5, z, -x'
90 'y, -z, -x+.5'
91 '-y, -z+.5, x'
92 'y+.5, z+.5, x+.5'
93 '-x, -y+.5, z'
94 '-x+.5, y, -z'
95 'x, -y, -z+.5'
96 'x+.5, y+.5, z+.5'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+    3
Ca2+    2
D1+    1
O2-    -2
Si4+    4
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_B_iso_or_equiv
Ca1 Ca2+ 24 c 0 0.25 0.125 1. 0 0.47(5)
Al1 Al3+ 16 a 0 0 0 1. 0 0.66(7)
Si1 Si4+ 24 d 0.375 0 0.25 0.767(6) 0 0.30(7)
O1 O2- 96 h 0.03561(14) 0.04653(12) 0.64957(12) 1. 0 0.64(4)
D1 D1+ 96 h 0.0965(5) 0.0520(4) 0.6600(5) 0.233 0 1.71(14)

#End of data_203046-ICSD

谢谢各位了

[ Last edited by daxu on 2009-4-13 at 15:07 ]

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