-
Notifications
You must be signed in to change notification settings - Fork 836
/
Li2O.cif
255 lines (254 loc) · 5.39 KB
/
Li2O.cif
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
#(C) 2012 by Fachinformationszentrum Karlsruhe. All rights reserved.
data_22402-ICSD
_database_code_ICSD 22402
_audit_creation_date 1986-09-23
_audit_update_record 2005-10-01
_chemical_name_systematic 'Lithium oxide'
_chemical_formula_structural 'Li2 O'
_chemical_formula_sum 'Li2 O1'
_chemical_name_structure_type CaF2
_exptl_crystal_density_diffrn 2.02
_publ_section_title
;
The scattering power of lithium and oxygen, determined from the
diffraction-intensities of powdered lithiumoxide.
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Recueil des Travaux Chimiques des Pays-Bas et de la Belgique' 1925 43
680 684 RTCPA3
loop_
_publ_author_name
'Bijvoet, J.M.'
'Claassen, A.'
'Karssen, A.'
_cell_length_a 4.61
_cell_length_b 4.61
_cell_length_c 4.61
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 97.97
_cell_formula_units_Z 4
_symmetry_space_group_name_H-M 'F m -3 m'
_symmetry_Int_Tables_number 225
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'z, y, -x'
2 'y, x, -z'
3 'x, z, -y'
4 'z, x, -y'
5 'y, z, -x'
6 'x, y, -z'
7 'z, -y, x'
8 'y, -x, z'
9 'x, -z, y'
10 'z, -x, y'
11 'y, -z, x'
12 'x, -y, z'
13 '-z, y, x'
14 '-y, x, z'
15 '-x, z, y'
16 '-z, x, y'
17 '-y, z, x'
18 '-x, y, z'
19 '-z, -y, -x'
20 '-y, -x, -z'
21 '-x, -z, -y'
22 '-z, -x, -y'
23 '-y, -z, -x'
24 '-x, -y, -z'
25 '-z, -y, x'
26 '-y, -x, z'
27 '-x, -z, y'
28 '-z, -x, y'
29 '-y, -z, x'
30 '-x, -y, z'
31 '-z, y, -x'
32 '-y, x, -z'
33 '-x, z, -y'
34 '-z, x, -y'
35 '-y, z, -x'
36 '-x, y, -z'
37 'z, -y, -x'
38 'y, -x, -z'
39 'x, -z, -y'
40 'z, -x, -y'
41 'y, -z, -x'
42 'x, -y, -z'
43 'z, y, x'
44 'y, x, z'
45 'x, z, y'
46 'z, x, y'
47 'y, z, x'
48 'x, y, z'
49 'z, y+1/2, -x+1/2'
50 'y, x+1/2, -z+1/2'
51 'x, z+1/2, -y+1/2'
52 'z, x+1/2, -y+1/2'
53 'y, z+1/2, -x+1/2'
54 'x, y+1/2, -z+1/2'
55 'z, -y+1/2, x+1/2'
56 'y, -x+1/2, z+1/2'
57 'x, -z+1/2, y+1/2'
58 'z, -x+1/2, y+1/2'
59 'y, -z+1/2, x+1/2'
60 'x, -y+1/2, z+1/2'
61 '-z, y+1/2, x+1/2'
62 '-y, x+1/2, z+1/2'
63 '-x, z+1/2, y+1/2'
64 '-z, x+1/2, y+1/2'
65 '-y, z+1/2, x+1/2'
66 '-x, y+1/2, z+1/2'
67 '-z, -y+1/2, -x+1/2'
68 '-y, -x+1/2, -z+1/2'
69 '-x, -z+1/2, -y+1/2'
70 '-z, -x+1/2, -y+1/2'
71 '-y, -z+1/2, -x+1/2'
72 '-x, -y+1/2, -z+1/2'
73 '-z, -y+1/2, x+1/2'
74 '-y, -x+1/2, z+1/2'
75 '-x, -z+1/2, y+1/2'
76 '-z, -x+1/2, y+1/2'
77 '-y, -z+1/2, x+1/2'
78 '-x, -y+1/2, z+1/2'
79 '-z, y+1/2, -x+1/2'
80 '-y, x+1/2, -z+1/2'
81 '-x, z+1/2, -y+1/2'
82 '-z, x+1/2, -y+1/2'
83 '-y, z+1/2, -x+1/2'
84 '-x, y+1/2, -z+1/2'
85 'z, -y+1/2, -x+1/2'
86 'y, -x+1/2, -z+1/2'
87 'x, -z+1/2, -y+1/2'
88 'z, -x+1/2, -y+1/2'
89 'y, -z+1/2, -x+1/2'
90 'x, -y+1/2, -z+1/2'
91 'z, y+1/2, x+1/2'
92 'y, x+1/2, z+1/2'
93 'x, z+1/2, y+1/2'
94 'z, x+1/2, y+1/2'
95 'y, z+1/2, x+1/2'
96 'x, y+1/2, z+1/2'
97 'z+1/2, y, -x+1/2'
98 'y+1/2, x, -z+1/2'
99 'x+1/2, z, -y+1/2'
100 'z+1/2, x, -y+1/2'
101 'y+1/2, z, -x+1/2'
102 'x+1/2, y, -z+1/2'
103 'z+1/2, -y, x+1/2'
104 'y+1/2, -x, z+1/2'
105 'x+1/2, -z, y+1/2'
106 'z+1/2, -x, y+1/2'
107 'y+1/2, -z, x+1/2'
108 'x+1/2, -y, z+1/2'
109 '-z+1/2, y, x+1/2'
110 '-y+1/2, x, z+1/2'
111 '-x+1/2, z, y+1/2'
112 '-z+1/2, x, y+1/2'
113 '-y+1/2, z, x+1/2'
114 '-x+1/2, y, z+1/2'
115 '-z+1/2, -y, -x+1/2'
116 '-y+1/2, -x, -z+1/2'
117 '-x+1/2, -z, -y+1/2'
118 '-z+1/2, -x, -y+1/2'
119 '-y+1/2, -z, -x+1/2'
120 '-x+1/2, -y, -z+1/2'
121 '-z+1/2, -y, x+1/2'
122 '-y+1/2, -x, z+1/2'
123 '-x+1/2, -z, y+1/2'
124 '-z+1/2, -x, y+1/2'
125 '-y+1/2, -z, x+1/2'
126 '-x+1/2, -y, z+1/2'
127 '-z+1/2, y, -x+1/2'
128 '-y+1/2, x, -z+1/2'
129 '-x+1/2, z, -y+1/2'
130 '-z+1/2, x, -y+1/2'
131 '-y+1/2, z, -x+1/2'
132 '-x+1/2, y, -z+1/2'
133 'z+1/2, -y, -x+1/2'
134 'y+1/2, -x, -z+1/2'
135 'x+1/2, -z, -y+1/2'
136 'z+1/2, -x, -y+1/2'
137 'y+1/2, -z, -x+1/2'
138 'x+1/2, -y, -z+1/2'
139 'z+1/2, y, x+1/2'
140 'y+1/2, x, z+1/2'
141 'x+1/2, z, y+1/2'
142 'z+1/2, x, y+1/2'
143 'y+1/2, z, x+1/2'
144 'x+1/2, y, z+1/2'
145 'z+1/2, y+1/2, -x'
146 'y+1/2, x+1/2, -z'
147 'x+1/2, z+1/2, -y'
148 'z+1/2, x+1/2, -y'
149 'y+1/2, z+1/2, -x'
150 'x+1/2, y+1/2, -z'
151 'z+1/2, -y+1/2, x'
152 'y+1/2, -x+1/2, z'
153 'x+1/2, -z+1/2, y'
154 'z+1/2, -x+1/2, y'
155 'y+1/2, -z+1/2, x'
156 'x+1/2, -y+1/2, z'
157 '-z+1/2, y+1/2, x'
158 '-y+1/2, x+1/2, z'
159 '-x+1/2, z+1/2, y'
160 '-z+1/2, x+1/2, y'
161 '-y+1/2, z+1/2, x'
162 '-x+1/2, y+1/2, z'
163 '-z+1/2, -y+1/2, -x'
164 '-y+1/2, -x+1/2, -z'
165 '-x+1/2, -z+1/2, -y'
166 '-z+1/2, -x+1/2, -y'
167 '-y+1/2, -z+1/2, -x'
168 '-x+1/2, -y+1/2, -z'
169 '-z+1/2, -y+1/2, x'
170 '-y+1/2, -x+1/2, z'
171 '-x+1/2, -z+1/2, y'
172 '-z+1/2, -x+1/2, y'
173 '-y+1/2, -z+1/2, x'
174 '-x+1/2, -y+1/2, z'
175 '-z+1/2, y+1/2, -x'
176 '-y+1/2, x+1/2, -z'
177 '-x+1/2, z+1/2, -y'
178 '-z+1/2, x+1/2, -y'
179 '-y+1/2, z+1/2, -x'
180 '-x+1/2, y+1/2, -z'
181 'z+1/2, -y+1/2, -x'
182 'y+1/2, -x+1/2, -z'
183 'x+1/2, -z+1/2, -y'
184 'z+1/2, -x+1/2, -y'
185 'y+1/2, -z+1/2, -x'
186 'x+1/2, -y+1/2, -z'
187 'z+1/2, y+1/2, x'
188 'y+1/2, x+1/2, z'
189 'x+1/2, z+1/2, y'
190 'z+1/2, x+1/2, y'
191 'y+1/2, z+1/2, x'
192 'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2
Li1+ 1
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_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
O1 O2- 4 a 0 0 0 . 1. 0
Li1 Li1+ 8 c 0.25 0.25 0.25 . 1. 0
#End of data_22402-ICSD