Polymorphism and Multiferroicity in Bi1‒x/3(MnIII3)(MnIII4‒xMnIVx)O12
Mezzadri, Francesco; Buzzi, Michele; Pernechele, Chiara; Calestani, Gianluca; Solzi, Massimo; Migliori, Andrea; Gilioli, Edmondo; Chemistry of Materials 23 (2011) 3628–; doi:10.1021/cm200879p

data_4000780
_publ_section_title
;
 Polymorphism and Multiferroicity in Bi1--x/3(MnIII3)(MnIII4--xMnIVx)O12
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3628
_journal_paper_doi               10.1021/cm200879p
_journal_volume                  23
_journal_year                    2011
_chemical_formula_moiety         'Bi0.94 Mn7 O12'
_chemical_formula_sum            'Bi0.94 Mn7 O12'
_chemical_formula_weight         774.07
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_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            2
_cell_length_a                   7.458(4)
_cell_length_b                   7.458(4)
_cell_length_c                   7.458(4)
_cell_measurement_reflns_used    215
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.28
_cell_measurement_theta_min      8.24
_cell_volume                     414.8(4)
_computing_cell_refinement       APEX-II
_computing_data_collection       'APEX-II (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w 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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0080
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2899
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         3.86
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    30.336
_exptl_absorpt_correction_T_max  0.153
_exptl_absorpt_correction_T_min  0.132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             699.7
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0055(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0195
_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^)+(0.0130P)^2^+0.9964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0326
_refine_ls_wR_factor_ref         0.0343
_reflns_number_gt                93
_reflns_number_total             110
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm200879p_si_002.cif
_cod_data_source_block           BMNOC2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4000780