#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/42/2104294.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2104294
loop_
_publ_author_name
'Baker, D. W.'
'Thomas, P. A.'
'Zhang, N.'
'Glazer, A. M.'
_publ_section_title
;
 Structural study of KₓNa~1{-~x}NbO₃ (KNN) for
 compositions in the range x = 0.24--0.36
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              22
_journal_page_last               28
_journal_paper_doi               10.1107/S0108768108037361
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'K0.3 Na0.7 Nb O3'
_chemical_formula_moiety         'Nb O3, 8(K0.0375 Na0.0875)'
_chemical_formula_sum            'K0.3 Na0.7 Nb O3'
_chemical_formula_weight         168.73
_space_group_crystal_system      tetragonal
_space_group_IT_number           99
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.950920(10)
_cell_length_b                   3.950920(10)
_cell_length_c                   4.00852(2)
_cell_measurement_temperature    523
_cell_volume                     62.5721(4)
_diffrn_ambient_temperature      523
_diffrn_measurement_device_type  HRPD
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         spallation
_diffrn_radiation_type           neutron
_exptl_crystal_density_diffrn    4.478
_exptl_crystal_F_000             78.4
_refine_ls_goodness_of_fit_all   0.526
_refine_ls_number_parameters     24
_cod_data_source_file            kd5027.cif
_cod_data_source_block           523K
_cod_original_formula_sum        'K0.30 Na0.70 Nb O3'
_cod_database_code               2104294
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 -x,y,z
6 -y,-x,z
7 x,-y,z
8 y,x,z
loop_
_atom_site_aniso_label
_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
Na1 0.0307(11) 0.0307(11) 0.046(3) 0 0 0
K1 0.0307(11) 0.0307(11) 0.046(3) 0 0 0
Nb1 0.0101(4) 0.0101(4) 0.014(3) 0 0 0
O1 0.0248(8) 0.0248(8) 0.023(3) 0 0 0
O2 0.0175(7) 0.0175(7) 0.031(3) -0.0014(6) 0 0
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Na Na1 0 0 0 0.0357 0.7
K K1 0 0 0 0.0357 0.3
Nb Nb1 0.5 0.5 0.492(11) 0.0114 1
O O1 0.5 0.5 0.038(10) 0.0241 1
O O2 0.5 0 0.539(10) 0.0221 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Nb1 O1 1_556 . . 180 y
O2 Nb1 O2 2_555 . 2_655 169.(3) y
O2 Nb1 O2 1_555 . 1_565 169.(3) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nb1 O1 . . 1.82(6) y
Nb1 O2 . . 1.984(6) y
