forked from materialsproject/pymatgen
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Cu7Te5.cif
140 lines (129 loc) · 4.98 KB
/
Cu7Te5.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
##############################################################################
# #
# Cu-Te # Cu1.4Te ht1 # 2040845 #
# #
##############################################################################
# #
# Pearson's Crystal Data #
# Crystal Structure Database for Inorganic Compounds (on DVD) #
# Release 2017/18 #
# Editors: Pierre Villars and Karin Cenzual #
# #
# Copyright (c) ASM International & Material Phases Data System (MPDS), #
# Switzerland & National Institute for Materials Science (NIMS), Japan, 2017 #
# All rights reserved. Version 2017.08 #
# #
# This copy of Pearson's Crystal Data is licensed to: #
# University of Alberta, Chemistry Department, 1-5 Installations License #
# #
##############################################################################
data_2040845
_audit_creation_date 2018-09-07
_audit_creation_method
;
Pearson's Crystal Data browser
;
#_database_code_PCD 2040845
# Entry summary
_chemical_formula_structural 'Cu~1.4~ Te'
_chemical_formula_sum 'Cu1.40 Te'
_chemical_name_mineral rickardite
_chemical_compound_source synthetic
_chemical_name_structure_type Cu~2~Sb,tP6,129
_chemical_formula_weight 216.6
# Bibliographic data
_publ_section_title
'Crystal structure of rickardite, Cu~4-x~Te~2~'
_journal_coden_ASTM AMMIAY
_journal_name_full 'Am. Mineral.'
_journal_year 1949
_journal_volume 34
_journal_page_first 441
_journal_page_last 451
_journal_language English
loop_
_publ_author_name
_publ_author_address
'Forman S.A.'
;
Toronto University
Toronto
Canada
;
'Peacock M.A.'
;
Toronto University
Toronto
Canada
;
# Standardized crystallographic data
_cell_length_a 3.98
_cell_length_b 3.98
_cell_length_c 6.12
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 96.94
_cell_formula_units_Z 2
_space_group_IT_number 129
_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '1/2-x, 1/2-y, z'
3 '1/2-x, y, z'
4 '-x, -y, -z'
5 '-x, 1/2+y, -z'
6 '1/2-y, 1/2-x, z'
7 '1/2-y, x, z'
8 '-y, -x, -z'
9 '-y, 1/2+x, -z'
10 '1/2+x, -y, -z'
11 '1/2+x, 1/2+y, -z'
12 'x, 1/2-y, z'
13 '1/2+y, -x, -z'
14 '1/2+y, 1/2+x, -z'
15 'y, 1/2-x, z'
16 'y, x, z'
loop_
_atom_type_symbol
Cu
Te
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
Cu2 Cu 2 c 0.25 0.25 0.27 0.4
Te Te 2 c 0.25 0.25 0.715 1
Cu1 Cu 2 a 0.75 0.25 0 1
_exptl_crystal_colour 'purple red'
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 7.42
_cell_measurement_temperature ?
_cell_measurement_radiation 'X-rays, Cu Ka1'
_cell_measurement_wavelength 1.5405
_pd_proc_wavelength 1.5405
_cell_measurement_reflns_used ?
_diffrn_ambient_temperature ?
_diffrn_measurement_device film
_diffrn_measurement_device_type ?
_diffrn_radiation_type 'X-rays, Cu Ka1'
_diffrn_radiation_wavelength 1.5405
_diffrn_reflns_number ?
_exptl_absorpt_coefficient_mu ?
_exptl_absorpt_correction_type ?
_computing_structure_solution 'starting values from the literature'
_refine_ls_number_parameters ?
_refine_ls_number_reflns ?
_refine_ls_R_factor_gt ?
_refine_ls_wR_factor_gt ?
_pd_proc_ls_proof_R_factor ?
_pd_proc_ls_proof_wR_factor ?
_refine_ls_R_I_factor ?
# End of data set 2040845