#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/62/9016224.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_9016224
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 = 0.05
;
_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 Nb0.95 O2.975 Ti0.05'
_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                   5.5528
_cell_length_b                   15.5597
_cell_length_c                   5.5140
_cell_formula_units_Z            8
_cell_volume                     476.409
_database_code_amcsd             0018688
_exptl_crystal_density_diffrn    4.496
_cod_original_formula_sum        'Na (Nb.95 Ti.05) O2.975'
_cod_database_code               9016224
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 0.23000 1.00000 0.01650
Na2 0.74200 0.25000 0.24800 1.00000 0.01650
Nb1 0.25980 0.12670 0.24150 0.95000 0.00450
Ti1 0.25980 0.12670 0.24150 0.05000 0.00450
O1 0.25000 0.00000 0.29440 0.98330 0.00690
O2 0.24850 0.25000 0.17960 1.00000 0.00690
O3 0.06990 0.13870 0.54330 0.98330 0.00690
O4 0.49480 0.10900 -0.01760 1.00000 0.00690
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018688
