Syntheses, structure and magnetic properties of two vanadate garnets Ca5M4V6O24 (M=Co, Ni)
Wang, Nannan; He, Zhangzhen; Cui, Meiyan; Guo, Wenbin; Zhang, Suyun; Yang, Ming; Tang, Yingying; Journal of Solid State Chemistry 228 (2015) 245–249; doi:10.1016/j.jssc.2015.05.004

data_1561903
_publ_section_title
;
 Syntheses, structure and magnetic properties of two vanadate garnets
 Ca5M4V6O24 (M=Co, Ni)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              245
_journal_page_last               249
_journal_paper_doi               10.1016/j.jssc.2015.05.004
_journal_volume                  228
_journal_year                    2015
_chemical_formula_sum            'Ca2.5 Ni2 O12 V3'
_chemical_formula_weight         562
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.3741(6)
_cell_length_b                   12.3741(6)
_cell_length_c                   12.3741(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1894.70(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5995
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.03
_exptl_absorpt_coefficient_mu    8.172
_exptl_crystal_density_diffrn    3.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       garnet
_exptl_crystal_F_000             2168
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0036(6)
_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   1.293
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.293
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0460P)^2^+9.2545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                181
_reflns_number_total             181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-228-245.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Ia-3d
_cod_database_code               1561903