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data_161481-ICSD
_database_code_ICSD 161481
_audit_creation_date 2009/02/01
_chemical_name_systematic 'Cesium Triiodoplumbate - Ht'
_chemical_formula_structural 'Cs (Pb I3)'
_chemical_formula_sum 'Cs1 I3 Pb1'
_publ_section_title
;
High-temperature structural evolution of caesium and rubidium
triiodoplumbates
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Physics and Chemistry of Solids' 2008 69 2520 2526 JPCSAW
_publ_author_name 'Trots, D.M.;Myagkota, S.V.'
_cell_length_a 6.28940(19)
_cell_length_b 6.28940(19)
_cell_length_c 6.28940(19)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 248.79
_cell_formula_units_Z 1
_symmetry_space_group_name_H-M 'P m -3 m'
_symmetry_Int_Tables_number 221
_symmetry_cell_setting cubic
_refine_ls_R_factor_all .063
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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1
I1- -1
Pb2+ 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_occupancy
_atom_site_attached_hydrogens
Cs1 Cs1+ 1 b 0.5 0.5 0.5 1. 0
Pb1 Pb2+ 1 a 0. 0. 0. 1. 0
I1 I1- 3 d 0.5 0. 0. 1. 0
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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
I1 I1- 0.015(2) 0.283(3) 0.283(3) 0. 0. 0.
#End of data_161481-ICSD |
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