Novel Tailormade Bi4MO4(PO4)2 Structural Type (M = Mg, Zn)
Diana Endara; Marie Colmont; Marielle Huvé; Grégory Tricot; Laurent Carpentier; Olivier Mentré; Inorganic Chemistry 51 (2012) 4438–4447; doi:10.1021/ic201572y

data_4328874
_publ_section_title
;
 Novel Tailormade Bi4MO4(PO4)2 Structural Type (M = Mg, Zn)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4438
_journal_page_last               4447
_journal_paper_doi               10.1021/ic201572y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Bi4 Mg O12 P2'
_chemical_formula_weight         1114.17
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.6718(4)
_cell_length_b                   5.2995(2)
_cell_length_c                   23.2735(6)
_cell_measurement_temperature    298
_cell_volume                     2056.27(11)
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.00
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            32350
_diffrn_reflns_theta_full        32.86
_diffrn_reflns_theta_max         32.86
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    68.638
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    6.905
_exptl_crystal_description       needle
_exptl_crystal_F_000             3758
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.017
_refine_diff_density_max         3.80
_refine_diff_density_min         -2.76
_refine_ls_extinction_coef       310(11)
_refine_ls_extinction_method
'B-C type 1 gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.29
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_number_parameters     98
_refine_ls_number_reflns         3819
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.0079
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0299
_refine_ls_wR_factor_ref         0.0338
_reflns_number_gt                2540
_reflns_number_total             3819
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic201572y_si_001_1.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        2056.265
_cod_original_sg_symbol_Hall     '-P -2xab;-2ybc;-2zac'
_cod_original_formula_sum        'Bi4 Mg1 O12 P2'
_cod_database_code               4328874