#(C) 2014 RWTH Aachen University. All rights reserved.
data_CSNBWO
_audit_creation_date 2014-02-06
_chemical_name_systematic 'Cesium niobium tungsten oxide (0.5/2.54/2.46/14)'
_chemical_formula_structural 'Cs0.5 (Nb2.54 W2.46 O14)'
_chemical_formula_sum 'Cs0.5 Nb2.54 O14 W2.46'
_exptl_crystal_density_diffrn 5.64
_publ_section_title

;
Periodic cation segregation in Cs0.44 (Nb2.54 W2.46 O14) quantified by
high-resolution scanning transmission electron microscopy
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Microsc. Microanal.' 2014 
loop_
_publ_author_name
'Heidelmann, M.'
'Barthel, J.'
'Cox, G.'
'Weirich, T.E.'
_cell_length_a 27.145
_cell_length_b 21.603
_cell_length_c 3.9463
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 2314.16
_cell_formula_units_Z 8
_symmetry_space_group_name_H-M 'P b a m'
_symmetry_Int_Tables_number 55
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+1/2, -y+1/2, z'
2 '-x+1/2, y+1/2, z'
3 'x, y, -z'
4 '-x, -y, -z'
5 '-x+1/2, y+1/2, -z'
6 'x+1/2, -y+1/2, -z'
7 '-x, -y, z'
8 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1
Nb5+ 5
W6+ 6
Nb5+ 5
W6+ 6
Nb5+ 5
W6+ 6
Nb5+ 5
W6+ 6
Nb5+ 5
W6+ 6
Nb5+ 5
W6+ 6
Nb5+ 5
W6+ 6
Nb5+ 5
W6+ 6
Nb5+ 5
W6+ 6
Nb5+ 5
W6+ 6
Nb5+ 5
W6+ 6
O2- -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
Cs1  Cs1+ 4 h 0.374 0.055 0.5 1.2 0.75 0
Cs2  Cs1+ 4 h 0.085 0.188 0.5 1.8 0.25 0
Nb1  Nb5+ 2 c 0.000 0.500 0.0 0.6 0.61 0
W1   W6+  2 c 0.000 0.500 0.0 0.6 0.39 0
Nb2  Nb5+ 4 g 0.898 0.618 0.0 0.6 0.61 0
W2   W6+  4 g 0.898 0.618 0.0 0.6 0.39 0
Nb3  Nb5+ 4 g 0.789 0.719 0.0 0.6 0.44 0
W3   W6+  4 g 0.789 0.719 0.0 0.6 0.56 0
Nb4  Nb5+ 4 g 0.774 0.543 0.0 0.6 0.28 0
W4   W6+  4 g 0.774 0.543 0.0 0.6 0.72 0
Nb5  Nb5+ 4 g 0.634 0.499 0.0 0.6 0.44 0
W5   W6+  4 g 0.634 0.499 0.0 0.6 0.56 0
Nb6  Nb5+ 4 g 0.683 0.640 0.0 0.6 0.54 0
W6   W6+  4 g 0.683 0.640 0.0 0.6 0.46 0
Nb7  Nb5+ 4 g 0.770 0.884 0.0 0.6 0.64 0
W7   W6+  4 g 0.770 0.884 0.0 0.6 0.36 0
Nb8  Nb5+ 4 g 0.023 0.676 0.0 0.6 0.70 0
W8   W6+  4 g 0.023 0.676 0.0 0.6 0.30 0
Nb9  Nb5+ 4 g 0.557 0.656 0.0 0.6 0.48 0
W9   W6+  4 g 0.557 0.656 0.0 0.6 0.52 0
Nb10 Nb5+ 4 g 0.657 0.790 0.0 0.6 0.29 0
W10  W6+  4 g 0.657 0.790 0.0 0.6 0.71 0
Nb11 Nb5+ 2 a 0.500 0.500 0.0 0.6 0.75 0
W11  W6+  2 a 0.500 0.500 0.0 0.6 0.25 0
O1 O2- 2 b 0 0 0.5 0.8 1. 0
O2 O2- 4 h 0.135 0.001 0.5 0.8 1. 0
O3 O2- 4 h 0.23 0.116 0.5 0.8 1. 0
O4 O2- 4 h 0.211 0.281 0.5 0.8 1. 0
O5 O2- 4 h 0.102 0.382 0.5 0.8 1. 0
O6 O2- 4 h 0.477 0.176 0.5 0.8 1. 0
O7 O2- 4 h 0.443 0.344 0.5 0.8 1. 0
O8 O2- 4 h 0.343 0.21 0.5 0.8 1. 0
O9 O2- 4 h 0.317 0.36 0.5 0.8 1. 0
O10 O2- 4 h 0.226 0.457 0.5 0.8 1. 0
O11 O2- 2 d 0.5 0 0.5 0.8 1. 0
O12 O2- 4 g 0.071 0.022 0.0 0.8 1. 0
O13 O2- 4 g 0.173 0.07 0.0 0.8 1. 0
O14 O2- 4 g 0.2 0.191 0.0 0.8 1. 0
O15 O2- 4 g 0.15 0.313 0.0 0.8 1. 0
O16 O2- 4 g 0.052 0.33 0.0 0.8 1. 0
O17 O2- 4 g 0.27 0.043 0.0 0.8 1. 0
O18 O2- 4 g 0.299 0.152 0.0 0.8 1. 0
O19 O2- 4 g 0.288 0.268 0.0 0.8 1. 0
O20 O2- 4 g 0.242 0.367 0.0 0.8 1. 0
O21 O2- 4 g 0.163 0.447 0.0 0.8 1. 0
O22 O2- 4 g 0.3 0.454 0.0 0.8 1. 0
O23 O2- 4 g 0.386 0.406 0.0 0.8 1. 0
O24 O2- 4 g 0.375 0.297 0.0 0.8 1. 0
O25 O2- 4 g 0.401 0.173 0.0 0.8 1. 0
O26 O2- 4 g 0.478 0.272 0.0 0.8 1. 0
O27 O2- 4 g 0.483 0.406 0.0 0.8 1. 0
O28 O2- 4 g 0.47 0.082 0.0 0.8 1. 0
O29 O2- 4 g 0.065 0.464 0.0 0.8 1. 0
#End of data_168735-ICSD