K2NaOsO5.5 and K3NaOs2O9: The first osmium perovskites containing alkali cations at the “A” site
Mogare, Kailash M.; Klein, Wilhelm; Jansen, Martin; Journal of Solid State Chemistry 191 (2012) 153–157; doi:10.1016/j.jssc.2012.03.012

data_1562973
_publ_section_title
;
 K2NaOsO5.5 and K3NaOs2O9: The first osmium perovskites containing alkali
 cations at the &#x201C;A&#x201D; site
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              153
_journal_page_last               157
_journal_paper_doi               10.1016/j.jssc.2012.03.012
_journal_volume                  191
_journal_year                    2012
_chemical_formula_sum            'K3 Na O9 Os2'
_chemical_formula_weight         664.69
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.9998(4)
_cell_length_b                   5.9998(4)
_cell_length_c                   14.3053(14)
_cell_measurement_temperature    293(2)
_cell_volume                     445.97(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5187
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    29.939
_exptl_crystal_density_diffrn    4.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_refine_diff_density_max         1.525
_refine_diff_density_min         -2.276
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.357
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.357
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0056P)^2^+8.4544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                278
_reflns_number_total             290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            K3NaOs2O91.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               1562973
_cod_database_fobs_code 1562973