#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/43/2104379.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_2104379
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         164.71
_chemical_name_systematic        'Sodium Potassium Niobate'
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.52539(5)
_cell_length_b                   5.52539(5)
_cell_length_c                   13.78058(17)
_cell_volume                     364.354(6)
_computing_structure_refinement  'TOPAS Academic'
_diffrn_ambient_temperature      200
_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       KNN05at200K
_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_meas_number_of_points        2601
_pd_meas_scan_method             step
_pd_proc_info_excluded_regions   '145-160\% 2\q'
_pd_proc_ls_prof_R_factor        0.053
_pd_proc_ls_prof_wR_expected     0.019
_pd_proc_ls_prof_wR_factor       0.069
_pd_spec_mounting                'Vanadium can packed with powder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   cylinder
_pd_spec_size_axial              20
_pd_spec_size_equat              50
_pd_spec_size_thick              20
_refine_ls_goodness_of_fit_all   1.9
_refine_ls_number_parameters     24
_cod_data_source_file            wf5039.cif
_cod_data_source_block           KNN05at200K
_cod_original_cell_volume        364.354(8)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'K0.05 Na0.95 Nb1 O3'
_cod_database_code               2104379
loop_
_symmetry_equiv_pos_as_xyz
'-x+y, -x, z'
'-x+y, y, z+1/2'
'-x+y+1/3, -x-1/3, z-1/3'
'-x+y+1/3, y-1/3, z+1/6'
'-x+y-1/3, -x+1/3, z+1/3'
'-x+y-1/3, y+1/3, z-1/6'
'-y, -x, z+1/2'
'-y, x-y, z'
'-y+1/3, -x-1/3, z+1/6'
'-y+1/3, x-y-1/3, z-1/3'
'-y-1/3, -x+1/3, z-1/6'
'-y-1/3, x-y+1/3, z+1/3'
'x, y, z'
'x, x-y, z+1/2'
'x+1/3, y-1/3, z-1/3'
'x+1/3, x-y-1/3, z+1/6'
'x-1/3, y+1/3, z+1/3'
'x-1/3, x-y+1/3, z-1/6'
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 0 0.2707(2) 0.95
K+1 K1 0 0 0.2707(2) 0.05
Nb+5 Nb1 0 0 0.01538(11) 1
O-2 O1 0.1079(2) 0.3367(4) 0.08333 1
loop_
_atom_type_symbol
Na1+
K1+
Nb5+
O2-
