Synthesis, crystal structure, sintering and electrical properties of a new alluaudite-like triple molybdate K0.13Na3.87MgMo3O12
Ennajeh, Ines; Georges, Samuel; Smida, Youssef Ben; Guesmi, Abderrahmen; Zid, Mohamed Faouzi; Boughazala, Habib; RSC Adv. 5 (2015) 38918–; doi:10.1039/C5RA02276B

data_7220225
_publ_section_title
;
 Synthesis, crystal structure, sintering and electrical properties of a
 new alluaudite-like triple molybdate K0.13Na3.87MgMo3O12
;
_journal_issue                   49
_journal_name_full               'RSC Adv.'
_journal_page_first              38918
_journal_paper_doi               10.1039/C5RA02276B
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'K0.13 Mg Mo3 Na3.87 O12'
_chemical_formula_weight         598.18
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-11-06T00:26:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-01-23 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.212(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9325(8)
_cell_length_b                   13.5537(9)
_cell_length_c                   7.1627(6)
_cell_measurement_temperature    298(2)
_cell_volume                     1162.33(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2712
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    3.49
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1261
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+7.1077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                1220
_reflns_number_total             1261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra02276b1.cif
_cod_data_source_block           ines39
_cod_original_cell_volume        1162.33(14)
_cod_database_code               7220225