Structural evolution of Na0.5K0.5NbO3 at high temperatures
Ishizawa, Nobuo; Wang, Jun; Sakakura, Terutoshi; Inagaki, Yumi; Kakimoto, Ken-ichi; Journal of Solid State Chemistry 183 (2010) 2731–2738; doi:10.1016/j.jssc.2010.09.018

data_1563443
_publ_section_title
;
 Structural evolution of Na0.5K0.5NbO3 at high temperatures
;
_journal_issue                   11
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2731
_journal_page_last               2738
_journal_paper_doi               10.1016/j.jssc.2010.09.018
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'K0.5 Na0.5 Nb O3'
_chemical_formula_weight         171.96
_space_group_IT_number           99
_space_group_name_Hall           'P 4 -2'
_space_group_name_H-M_alt        'P 4 m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4 m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   3.98720(10)
_cell_length_b                   3.98720(10)
_cell_length_c                   4.0079(2)
_cell_measurement_temperature    653
_cell_volume                     63.717(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      653
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            640
_diffrn_reflns_theta_full        39.99
_diffrn_reflns_theta_max         39.99
_diffrn_reflns_theta_min         5.09
_exptl_absorpt_coefficient_mu    5.353
_exptl_crystal_density_diffrn    4.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             80
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.0030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                226
_reflns_number_total             226
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            100912_NKN_all.cif
_cod_data_source_block           d1_653K
_cod_original_formula_sum        'K0.50 Na0.50 Nb O3'
_cod_database_code               1563443