#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/43/2104386.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_2104386
loop_
_publ_author_name
'Zhang, N.'
'Glazer, A. M.'
'Baker, D.'
'Thomas, P. A.'
_publ_section_title
;
 Structures of K~0.05~Na~0.95~NbO₃ (50--300K) and
 K~0.30~Na~0.70~NbO₃ (100--200K)
;
_journal_coeditor_code           WF5039
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              291
_journal_page_last               299
_journal_paper_doi               10.1107/S0108768109011057
_journal_volume                  65
_journal_year                    2009
_chemical_formula_structural     'K Na (Nb O3)'
_chemical_formula_sum            'K0.05 Na0.95 Nb O3'
_chemical_formula_weight         164.70
_chemical_name_systematic        'Sodium Potassium Niobate'
_space_group_IT_number           6
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2y'
_symmetry_space_group_name_H-M   'P 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.051(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.60123(12)
_cell_length_b                   7.79834(15)
_cell_length_c                   5.54800(14)
_cell_volume                     242.338(9)
_computing_structure_refinement  'TOPAS Academic'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  D2B
_diffrn_radiation_monochromator  'Ge [115]'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.60
_pd_block_diffractogram_id       KNN05at300K
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        160
_pd_meas_2theta_range_min        0.10
_pd_proc_ls_prof_R_factor        0.0599
_pd_proc_ls_prof_wR_factor       0.0791
_pd_spec_mounting                'Vanadium can packed with powder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat
_refine_ls_goodness_of_fit_all   1.73
_refine_ls_number_parameters     57
_cod_data_source_file            wf5039.cif
_cod_data_source_block           KNN05at300K1
_cod_original_cell_volume        242.338(11)
_cod_original_formula_sum        'K0.05 Na0.95 Nb1 O3'
_cod_database_code               2104386
loop_
_symmetry_equiv_pos_as_xyz
'x, -y, z'
'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na+1 Na1 0.538(2) 0 0.0048(15) 0.95
K+1 K1 0.538(2) 0 0.0048(15) 0.05
Na+1 Na2 0.038(2) 0 0.4952(15) 0.95
K+1 K2 0.038(2) 0 0.4952(15) 0.05
Na+1 Na3 0.538(2) 0.5 0.0048(15) 0.95
K+1 K3 0.538(2) 0.5 0.0048(15) 0.05
Na+1 Na4 0.038(2) 0.5 0.4952(15) 0.95
K+1 K4 0.038(2) 0.5 0.4952(15) 0.05
Nb+5 Nb1 0.0322(8) 0.25 0.004(4) 1
Nb+5 Nb2 0.5322(8) 0.25 0.504(4) 1
O-2 O1 -0.0033(15) 0 0.0561(8) 1
O-2 O2 0.5033(15) 0 0.4439(8) 1
O-2 O7 0.0033(15) 0.5 -0.0561(8) 1
O-2 O8 0.4967(15) 0.5 0.5561(8) 1
O-2 O3 0.2839(9) 0.2835(9) 0.2174(9) 1
O-2 O4 0.2174(9) 0.2311(9) 0.7161(9) 1
O-2 O5 0.7826(9) 0.2690(9) 0.2839(9) 1
O-2 O6 0.7161(9) 0.2165(9) 0.7826(9) 1
loop_
_atom_type_symbol
Na1+
K1+
Nb5+
O2-
