#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/04/2300498.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_2300498
loop_
_publ_author_name
'Orayech, B.'
'Faik, A.'
'López, G. A.'
'Fabelo, O.'
'Igartua, J. M.'
_publ_section_title
;
 Mode-crystallography analysis of the crystal structures and the low- and
 high-temperature phase transitions in Na~0.5~K~0.5~NbO₃
;
_journal_coeditor_code           NB5132
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S1600576715000941
_journal_volume                  48
_journal_year                    2015
_chemical_formula_structural     'Na K (Nb O)3'
_chemical_formula_sum            'K0.5 Na0.5 Nb O3'
_chemical_formula_weight         171.94
_chemical_name_common            'Sodium Potassium Niobate oxide'
_chemical_name_systematic        'Sodium Potassium Niobate oxide'
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            3
_cell_length_a                   5.6085(3)
_cell_length_b                   5.6085(3)
_cell_length_c                   6.9183(6)
_cell_measurement_temperature    10
_cell_volume                     188.46(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      10
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     2.52277
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              D1b-ILL
_pd_char_colour                  White
_pd_instr_location
; 
D1b, ILL Grenoble, France
;
_pd_meas_2theta_range_inc        0.100078
_pd_meas_2theta_range_max        128.69000
_pd_meas_2theta_range_min        0.79000
_pd_meas_number_of_points        1280
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.100078
_pd_proc_2theta_range_max        128.7492
_pd_proc_2theta_range_min        0.8492
_pd_proc_ls_background_function  'Set of experimental background points'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        4.6480
_pd_proc_ls_prof_wR_expected     0.8958
_pd_proc_ls_prof_wR_factor       7.3504
_pd_proc_wavelength              2.522769
_pd_spec_mounting                'Vanadium can packed with powder'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              20
_pd_spec_size_equat              50
_pd_spec_size_thick              20
_refine_ls_number_parameters     5
_refine_ls_number_reflns         127
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            7.3147
_cod_data_source_file            nb5132sup1.cf
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        188.47(2)
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'K0.50 Na0.50 Nb1 O3'
_cod_database_code               2300498
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-y,-x,z
-x+y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-y+2/3,-x+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-y+1/3,-x+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Na1 0.00000 0.00000 0.0314(5) 0.01092 0.50000 Uiso NA
K1 0.00000 0.00000 0.0314(5) 0.01092 0.50000 Uiso K
Nb1 0.00000 0.00000 0.5174(5) 0.00759 1.00000 Uiso NB
O1 0.1648(2) 0.3296(4) 0.3170(3) 0.00665 1.00000 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
NA 0.36300 V.F._Sears_Neutron_News_3_26_(1992)
K 0.36700 V.F._Sears_Neutron_News_3_26_(1992)
NB 0.70540 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 Na1 O1 66.08(11)
O1 Na1 O1 58.81(8)
O1 Na1 O1 56.54(10)
O1 Na1 O1 60.28(7)
O1 Na1 O1 54.37(10)
O1 Na1 O1 63.09(11)
O1 Na1 O1 84.10(11)
O1 Na1 O1 95.45(13)
O1 Na1 O1 95.45(11)
O1 Na1 O1 110.86(13)
O1 Na1 O1 166.55(10)
O1 Na1 O1 118.65(12)
O1 Na1 O1 119.60(14)
O1 Na1 O1 172.82(16)
O1 Na1 O1 129.07(15)
O1 Na1 O1 172.83(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Na1 O1 2.5430(4)
Na1 O1 2.5430(2)
Na1 O1 2.5430(4)
Na1 O1 2.5430(4)
Na1 O1 2.5430(2)
Na1 O1 2.5430(4)
Nb1 O1 2.1178(3)
Nb1 O1 2.1178(2)
Nb1 O1 2.1178(3)
Nb1 O1 2.1178(3)
Nb1 O1 2.1178(2)
Nb1 O1 2.1178(3)
