Structure and electrical properties of the new pyrochlore-type protonic solid electrolyte K~0.88~Nb~2~O~7.58~H~4.28~
Smirnova, O.; Kumada, N.; Takei, T.; Yonesaki, Y.; Yashima, M.; Kinomura, N.; Acta Crystallographica Section B 66 (2010) 594–602; doi:10.1107/S0108768110038620

data_2104831
_publ_section_title
;
 Structure and electrical properties of the new pyrochlore-type
 protonic solid electrolyte K~0.88~Nb~2~O~7.58~H~4.28~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              594
_journal_page_last               602
_journal_paper_doi               10.1107/S0108768110038620
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'K0.67 Nb O3.5'
_chemical_formula_sum            'K0.67 Nb O3.5'
_chemical_formula_weight         204
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.665(8)
_cell_length_b                   10.665(8)
_cell_length_c                   10.665(8)
_cell_measurement_reflns_used    5
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      10.9
_cell_measurement_theta_min      6.3
_cell_volume                     1213.1(16)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            352
_diffrn_reflns_theta_full        44.56
_diffrn_reflns_theta_max         44.56
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_density_meas      3.000
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             336.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         25.40
_refine_diff_density_min         -33.80
_refine_ls_extinction_coef       21(1)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.948
_refine_ls_number_parameters     12
_refine_ls_number_reflns         325
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.1640
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0460
_reflns_number_gt                131
_reflns_number_total             325
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            bp5032.cif
_cod_data_source_block           373K
_cod_original_cell_volume        1212(1)
_cod_original_sg_symbol_H-M      'F d -3 m : 1'
_cod_database_code               2104831