Ferrite Materials Containing Kagomé Layers: Chemistry of Ba2Fe11Ge2O22 and K2Co4V9O22 Hexaferrites
Smart, Megan M.; Smith Pellizzeri, Tiffany M.; Morrison, Gregory; McMillen, Colin D.; zur Loye, Hans-Conrad; Kolis, Joseph W.; Chemistry of Materials 33 (2021) 2258–2266; doi:10.1021/acs.chemmater.0c03852

data_4003900
_publ_section_title
;
 Ferrite Materials Containing Kagom\'e Layers: Chemistry of Ba2Fe11Ge2O22
 and K2Co4V9O22 Hexaferrites
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2258
_journal_page_last               2266
_journal_paper_doi               10.1021/acs.chemmater.0c03852
_journal_volume                  33
_journal_year                    2021
_chemical_formula_sum            'Ba2 Fe11 Ge2 O22'
_chemical_formula_weight         1386.21
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.8532(3)
_cell_length_b                   5.8532(3)
_cell_length_c                   14.2601(7)
_cell_measurement_reflns_used    8311
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.86
_cell_volume                     423.10(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Bradenburg, 1999)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8960
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.534
_diffrn_reflns_theta_min         2.857
_diffrn_source                   Ius
_exptl_absorpt_coefficient_mu    17.293
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.5621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.440
_exptl_crystal_description       plate
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.928
_refine_diff_density_min         -2.477
_refine_diff_density_rms         0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+2.8381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                548
_reflns_number_total             558
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c03852_si_002.cif
_cod_data_source_block           BaFeGe
_cod_depositor_comments
'Adding full bibliography for 4003899--4003900.cif.'
_cod_original_cell_volume        423.10(5)
_cod_database_code               4003900
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.168
_shelx_estimated_absorpt_t_max   0.478
_shelx_res_checksum              19049
_shelx_hkl_checksum              43649