Nonstoichiometry in the systems Na2MoO4‒MMoO4 (M = Co, Cd), crystal structures of Na3.36Co1.32(MoO4)3, Na3.13Mn1.43(MoO4)3 and Na3.72Cd1.14(MoO4)3, crystal chemistry, compositions and ionic conductivity of alluaudite-type double molybdates and tungstates
Solodovnikov, Sergey F.; Solodovnikova, Zoya A.; Zolotova, Evgeniya S.; Yudin, Vasiliy N.; Gulyaeva, Oksana A.; Tushinova, Yunna L.; Kuchumov, Boris M.; Journal of Solid State Chemistry 253 (2017) 121–128; doi:10.1016/j.jssc.2017.05.031

data_1560391
_publ_section_title
;
 Nonstoichiometry in the systems Na2MoO4--MMoO4 (M = Co, Cd), crystal
 structures of Na3.36Co1.32(MoO4)3, Na3.13Mn1.43(MoO4)3 and
 Na3.72Cd1.14(MoO4)3, crystal chemistry, compositions and ionic
 conductivity of alluaudite-type double molybdates and tungstates
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              121
_journal_page_last               128
_journal_paper_doi               10.1016/j.jssc.2017.05.031
_journal_volume                  253
_journal_year                    2017
_chemical_formula_moiety         'Mn1.43 Mo3 O12, 3.13(Na)'
_chemical_formula_sum            'Mn1.43 Mo3 Na3.13 O12'
_chemical_formula_weight         630.49
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 112.4040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7387(3)
_cell_length_b                   13.6716(4)
_cell_length_c                   7.1904(2)
_cell_measurement_reflns_used    5894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      1.42
_cell_volume                     1157.75(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD diffractometer'
_diffrn_measurement_method       '/f scans, frame data integration'
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5894
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.866
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            pinkish-brown
_exptl_crystal_density_diffrn    3.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1169
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.00240(12)
_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   1.139
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1449
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0141P)^2^+2.6484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0408
_reflns_number_gt                1390
_reflns_number_total             1460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            mmc2.CIF
_cod_data_source_block           Na3.13Mn1.43Mo3O12
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1560391
_exptl_crystal_f_000'            1151.06
_exptl_absorpt_correction_t_min' 0.363