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CdSe_zinc-blende.cif
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CdSe_zinc-blende.cif
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#(C) 2010 by Fachinformationszentrum Karlsruhe. All rights reserved.
data_41528-ICSD
_database_code_ICSD 41528
_audit_creation_date 1999-11-30
_audit_update_record 2006-10-01
_chemical_name_systematic 'Cadmium selenide'
_chemical_formula_structural 'Cd Se'
_chemical_formula_sum 'Cd1 Se1'
_chemical_name_structure_type ZnS(cF8)
_exptl_crystal_density_diffrn 5.66
_cell_measurement_temperature 293.
#Default value included by FIZ Karlsruhe
_cell_measurement_pressure 101.325
#Default value included by FIZ Karlsruhe
_publ_section_title
'Optical-phonon behavior in Zn1-x Mnx Se: zinc-blende and wurtzite structures'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy' 1989 25 1386
1389 IVNMAW
loop_
_publ_author_name
'Lao, P.D.'
'Guo, Y.'
'Siu, G.G.'
'Shen, S.C.'
_cell_length_a 6.077
_cell_length_b 6.077
_cell_length_c 6.077
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 224.42
_cell_formula_units_Z 4
_symmetry_space_group_name_H-M 'F -4 3 m'
_symmetry_Int_Tables_number 216
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+1/2, x+1/2'
26 '-y, -x+1/2, z+1/2'
27 '-x, -z+1/2, y+1/2'
28 '-z, -x+1/2, y+1/2'
29 '-y, -z+1/2, x+1/2'
30 '-x, -y+1/2, z+1/2'
31 '-z, y+1/2, -x+1/2'
32 '-y, x+1/2, -z+1/2'
33 '-x, z+1/2, -y+1/2'
34 '-z, x+1/2, -y+1/2'
35 '-y, z+1/2, -x+1/2'
36 '-x, y+1/2, -z+1/2'
37 'z, -y+1/2, -x+1/2'
38 'y, -x+1/2, -z+1/2'
39 'x, -z+1/2, -y+1/2'
40 'z, -x+1/2, -y+1/2'
41 'y, -z+1/2, -x+1/2'
42 'x, -y+1/2, -z+1/2'
43 'z, y+1/2, x+1/2'
44 'y, x+1/2, z+1/2'
45 'x, z+1/2, y+1/2'
46 'z, x+1/2, y+1/2'
47 'y, z+1/2, x+1/2'
48 'x, y+1/2, z+1/2'
49 '-z+1/2, -y, x+1/2'
50 '-y+1/2, -x, z+1/2'
51 '-x+1/2, -z, y+1/2'
52 '-z+1/2, -x, y+1/2'
53 '-y+1/2, -z, x+1/2'
54 '-x+1/2, -y, z+1/2'
55 '-z+1/2, y, -x+1/2'
56 '-y+1/2, x, -z+1/2'
57 '-x+1/2, z, -y+1/2'
58 '-z+1/2, x, -y+1/2'
59 '-y+1/2, z, -x+1/2'
60 '-x+1/2, y, -z+1/2'
61 'z+1/2, -y, -x+1/2'
62 'y+1/2, -x, -z+1/2'
63 'x+1/2, -z, -y+1/2'
64 'z+1/2, -x, -y+1/2'
65 'y+1/2, -z, -x+1/2'
66 'x+1/2, -y, -z+1/2'
67 'z+1/2, y, x+1/2'
68 'y+1/2, x, z+1/2'
69 'x+1/2, z, y+1/2'
70 'z+1/2, x, y+1/2'
71 'y+1/2, z, x+1/2'
72 'x+1/2, y, z+1/2'
73 '-z+1/2, -y+1/2, x'
74 '-y+1/2, -x+1/2, z'
75 '-x+1/2, -z+1/2, y'
76 '-z+1/2, -x+1/2, y'
77 '-y+1/2, -z+1/2, x'
78 '-x+1/2, -y+1/2, z'
79 '-z+1/2, y+1/2, -x'
80 '-y+1/2, x+1/2, -z'
81 '-x+1/2, z+1/2, -y'
82 '-z+1/2, x+1/2, -y'
83 '-y+1/2, z+1/2, -x'
84 '-x+1/2, y+1/2, -z'
85 'z+1/2, -y+1/2, -x'
86 'y+1/2, -x+1/2, -z'
87 'x+1/2, -z+1/2, -y'
88 'z+1/2, -x+1/2, -y'
89 'y+1/2, -z+1/2, -x'
90 'x+1/2, -y+1/2, -z'
91 'z+1/2, y+1/2, x'
92 'y+1/2, x+1/2, z'
93 'x+1/2, z+1/2, y'
94 'z+1/2, x+1/2, y'
95 'y+1/2, z+1/2, x'
96 'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2
Se2- -2
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
Cd1 Cd 4 a 0 0 0 . 1. 0
Se1 Se 4 c 0.25 0.25 0.25 . 1. 0
#End of data_41528-ICSD