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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/58/9015824.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9015824
loop_
_publ_author_name
'Xu, H.'
'Su, Y.'
'Balmer, M. L.'
'Navrotsky, A.'
_publ_section_title
;
 A new series of oxygen-deficient perovskites in the NaTixNb1-xO3-.05x
 system: synthesis, crystal chemistry, and energetics
 Note: x = 0.2
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1872
_journal_page_last               1878
_journal_paper_doi               10.1021/cm020963s
_journal_volume                  15
_journal_year                    2003
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Na Nb0.8 O2.9 Ti0.2'
_chemical_name_mineral           Lueshite
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2a 2ab'
_symmetry_space_group_name_H-M   'P b m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.5303
_cell_length_b                   15.5677
_cell_length_c                   5.5072
_cell_formula_units_Z            8
_cell_volume                     474.137
_database_code_amcsd             0018691
_exptl_crystal_density_diffrn    4.295
_cod_original_formula_sum        'Na (Nb.8 Ti.2) O2.9'
_cod_database_code               9015824
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,-z
1/2-x,-y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Na1 0.75000 0.00000 0.24200 1.00000 0.01400
Na2 0.74500 0.25000 0.25600 1.00000 0.01400
Nb1 0.26020 0.12570 0.23940 0.80000 0.00580
Ti1 0.26020 0.12570 0.23940 0.20000 0.00580
O1 0.25000 0.00000 0.26730 0.93330 0.00870
O2 0.25160 0.25000 0.17240 1.00000 0.00870
O3 0.05550 0.13660 0.53900 0.93330 0.00870
O4 0.48900 0.10770 -0.02540 1.00000 0.00870
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018691
