Verwey-type transition within the Pb3Rh7−xMnxO15 solid solution
Gatimu, Alvin J.; Mizoguchi, Hiroshi; Sleight, Arthur W.; Subramanian, M.A.; Journal of Solid State Chemistry 183 (2010) 866–870; doi:10.1016/j.jssc.2010.02.008

data_1563662
_publ_section_title
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 Verwey-type transition within the Pb3Rh7&#x2212;xMnxO15 solid solution
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_journal_issue                   4
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              866
_journal_page_last               870
_journal_paper_doi               10.1016/j.jssc.2010.02.008
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Mn1.07 O15 Pb3 Rh5.93'
_chemical_formula_weight         1530.85
_space_group_IT_number           193
_space_group_name_Hall           '-P 6c 2'
_space_group_name_H-M_alt        'P 63/m c m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   10.2597(12)
_cell_length_b                   10.2597(12)
_cell_length_c                   13.342(3)
_cell_measurement_reflns_used    2858
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.29
_cell_volume                     1216.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12491
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    50.345
_exptl_absorpt_correction_T_max  0.6329
_exptl_absorpt_correction_T_min  0.1874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    8.360
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2639
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.317
_refine_diff_density_min         -1.654
_refine_diff_density_rms         0.286
_refine_ls_extinction_coef       0.00008(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   1.182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         515
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0172
_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^)+(0.0214P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0404
_reflns_number_gt                490
_reflns_number_total             515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-866.cif
_cod_data_source_block           mas29
_cod_original_cell_volume        1216.3(4)
_cod_original_sg_symbol_H-M      P6(3)/mcm
_cod_database_code               1563662