BaFe4O7 and K0.22Ba0.89Fe4O7: Canted Antiferromagnetic Diferrites with Exceptionally High Magnetic Ordering Temperatures
Ferreira, Timothy; Morrison, Gregory; Chance, W. Michael; Calder, Stuart; Smith, Mark D.; zur Loye, Hans-Conrad; Chemistry of Materials 29 (2017) 2689–; doi:10.1021/acs.chemmater.7b00580

data_4002830
_publ_section_title
;
 BaFe4O7 and K0.22Ba0.89Fe4O7: Canted Antiferromagnetic Diferrites with
 Exceptionally High Magnetic Ordering Temperatures
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2689
_journal_paper_doi               10.1021/acs.chemmater.7b00580
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         'Ba0.89 Fe4 K0.21 O7'
_chemical_formula_sum            'Ba0.89 Fe4 K0.21 O7'
_chemical_formula_weight         465.95
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.1532(2)
_cell_length_b                   5.1532(2)
_cell_length_c                   13.8134(6)
_cell_measurement_reflns_used    2853
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      30.518
_cell_measurement_theta_min      2.950
_cell_volume                     317.68(2)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4452
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.523
_diffrn_reflns_theta_min         2.949
_exptl_absorpt_coefficient_mu    14.480
_exptl_absorpt_correction_T_max  0.1561
_exptl_absorpt_correction_T_min  0.1149
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    4.871
_exptl_crystal_description       'hexagoanl plate'
_exptl_crystal_F_000             428
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.0108(10)
_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   1.393
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.393
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0174
_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^)+(0.0072P)^2^+1.0815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0409
_reflns_Friedel_coverage         0.000
_reflns_number_gt                301
_reflns_number_total             335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b00580_si_003.cif
_cod_data_source_block           TEF84A2
_cod_depositor_comments          'Adding full bibliography for 4002830.cif.'
_cod_original_cell_volume        317.68(3)
_cod_database_code               4002830
_shelxl_version_number           2014/6
_shelx_res_checksum              68089
_shelx_hkl_checksum              45006