Mode-crystallography analysis of the crystal structures and the low- and high-temperature phase transitions in Na~0.5~K~0.5~NbO~3~
Orayech, B.; Faik, A.; López, G. A.; Fabelo, O.; Igartua, J. M.; Journal of Applied Crystallography 48 (2015) –; doi:10.1107/S1600576715000941

data_2300498
_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~NbO~3~
;
_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