Phase formation in the Li2MoO4‒K2MoO4‒In2(MoO4)3 system and crystal structures of new compounds K3InMo4O15 and LiK2In(MoO4)3
Khal-baeva, Klara M.; Solodovnikov, Sergey F.; Khaikina, Elena G.; Kadyrova, Yuliya M.; Solodovnikova, Zoya A.; Basovich, Olga M.; Journal of Solid State Chemistry 187 (2012) 276–281; doi:10.1016/j.jssc.2012.01.010

data_1563031
_publ_section_title
;
 Phase formation in the Li2MoO4--K2MoO4--In2(MoO4)3 system and crystal
 structures of new compounds K3InMo4O15 and LiK2In(MoO4)3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              276
_journal_page_last               281
_journal_paper_doi               10.1016/j.jssc.2012.01.010
_journal_volume                  187
_journal_year                    2012
_chemical_formula_moiety         'In Mo3 O12, 2(K), Li'
_chemical_formula_sum            'In K2 Li Mo3 O12'
_chemical_formula_weight         679.78
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.4010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0087(2)
_cell_length_b                   9.2269(3)
_cell_length_c                   10.1289(3)
_cell_measurement_temperature    296(2)
_cell_volume                     625.04(3)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-Nonius X8 APEX 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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6630
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         32.60
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.479
_exptl_absorpt_correction_T_max  0.7346
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    3.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.789
_refine_diff_density_min         -1.734
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.0042(2)
_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   1.033
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         4271
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0128P)^2^+0.1942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                4026
_reflns_number_total             4271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-187-276.CIF
_cod_data_source_block           LiK2In(MoO4)3
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1563031