#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/11/1001131.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001131
loop_
_publ_author_name
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
A Layer Structure: The Titanoniobate Cs Ti₂ Nb O₇
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              161
_journal_page_last               165
_journal_paper_doi               10.1016/0022-4596(80)90562-9
_journal_volume                  32
_journal_year                    1980
_chemical_formula_structural     'Cs Ti2 Nb O7'
_chemical_formula_sum            'Cs Nb O7 Ti2'
_chemical_name_systematic        'Caesium dititanium niobium oxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.326
_cell_length_b                   18.412
_cell_length_c                   3.798
_cell_volume                     652.2
_exptl_crystal_density_meas      4.44
_refine_ls_R_factor_all          0.074
_cod_database_code               1001131
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,y,1/2-z
1/2+x,1/2-y,z
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
_atom_site_calc_flag
Cs1 Cs1+ 4 c 0.2921 0.2117 0.75 1. 0 d
Ti1 Ti4+ 4 c 0.9538 0.0629 0.25 0.8 0 d
Ti2 Ti4+ 4 c 0.26 0.0209 0.25 0.9 0 d
Ti3 Ti4+ 4 c 0.6198 0.1159 0.25 0.3 0 d
Nb1 Nb5+ 4 c 0.9538 0.0629 0.25 0.2 0 d
Nb2 Nb5+ 4 c 0.26 0.0209 0.25 0.1 0 d
Nb3 Nb5+ 4 c 0.6198 0.1159 0.25 0.7 0 d
O1 O2- 4 c 0.5361 0.2118 0.25 1. 0 d
O2 O2- 4 c 0.8172 0.1411 0.25 1. 0 d
O3 O2- 4 c 0.148 0.0982 0.25 1. 0 d
O4 O2- 4 c 0.4305 0.0599 0.25 1. 0 d
O5 O2- 4 c 0.2287 0.4983 0.25 1. 0 d
O6 O2- 4 c 0.5478 0.5413 0.25 1. 0 d
O7 O2- 4 c 0.8401 0.6 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
