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_2300499
_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           38
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2'
_symmetry_space_group_name_H-M   'A m m 2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   3.9443(3)
_cell_length_b                   5.6425(6)
_cell_length_c                   5.6763(6)
_cell_measurement_temperature    295
_cell_volume                     126.33(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540560
_diffrn_source_target            Cu
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.033344
_pd_meas_2theta_range_max        110.00202
_pd_meas_2theta_range_min        8.50000
_pd_meas_number_of_points        3046
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.033344
_pd_proc_2theta_range_max        109.8246
_pd_proc_2theta_range_min        8.3226
_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        14.7186
_pd_proc_ls_prof_wR_expected     6.0316
_pd_proc_ls_prof_wR_factor       18.8044
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     6
_refine_ls_number_reflns         181
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            20.2129
_cod_data_source_file            nb5132sup1.cf
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_formula_sum        'K0.50 Na0.50 Nb1 O3'
_cod_database_code               2300499
_pd_proc_ls_prof_cr_factor       31.0684
_pd_proc_ls_prof_cwr_factor      30.6076
_pd_proc_ls_prof_cwr_expected    9.8175
_pd_proc_ls_prof_chi2            9.7197
_pd_proc_ls_prof_echi2           9.7197