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_2104828
_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_analytical     K0.88Nb2O7.58H4.28
_chemical_formula_moiety
' Nb8 O24, 0.13(O32), 25.92(O0.08), 17.14(H), 42.24(K0.08)'
_chemical_formula_structural     (K0.88(OH)0.54)H1.66(H2O)1.04Nb2O6
_chemical_formula_sum            'H17.14 K3.52 Nb8 O30.32'
_chemical_formula_weight         1383.31
_chemical_name_common            'potassium acidic niobate hydrate'
_chemical_name_systematic
'potassium hydrogen niobate hydroxide hydrate'
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           'F 4d 2 3 -1d'
_space_group_name_H-M_alt        'F d -3 m :1'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   10.6554(2)
_cell_length_b                   10.6554(2)
_cell_length_c                   10.6554(2)
_cell_measurement_temperature    300
_cell_volume                     1209.79(4)
_computing_cell_refinement       Chekcell
_computing_molecular_graphics    'Diamond 3.0 demo version'
_computing_structure_refinement  FullProf
_computing_structure_solution    FOX
_diffrn_ambient_temperature      300
_diffrn_detector                 2D
_diffrn_detector_type            'self-constructed at JRR'
_diffrn_measurement_device_type  'HERMES powder diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.826500
_diffrn_source                   JRR-3
_diffrn_source_type              reactor
_exptl_crystal_density_diffrn    3.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             230
_pd_block_diffractogram_id       KHNbO_300K.dat
_pd_char_colour                  white
_pd_char_particle_morphology     octahedral
_pd_instr_location               'Tohoku University, Japan'
_pd_meas_2theta_range_inc        0.1
_pd_meas_2theta_range_max        156.8
_pd_meas_2theta_range_min        7
_pd_meas_number_of_points        1499
_pd_meas_scan_method             cont
_pd_proc_info_excluded_regions   0
_pd_proc_ls_background_function  polynomial
_pd_proc_ls_profile_function     Pseudo-Voight
_pd_proc_ls_prof_R_factor        1.98
_pd_proc_ls_prof_wR_expected     1.72
_pd_proc_ls_prof_wR_factor       2.54
_pd_spec_mounting                'vanadium container'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   cylinder
_pd_spec_size_axial              50
_pd_spec_size_equat              8
_pd_spec_size_thick              8
_refine_ls_goodness_of_fit_all   1.48
_refine_ls_hydrogen_treatment    H
_refine_ls_number_constraints    5
_refine_ls_number_parameters     21
_refine_ls_R_Fsqd_factor         6.17
_cod_data_source_file            bp5032.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-23
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_cod_database_code               2104828