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_4002759
_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         'Ba Fe4 O7'
_chemical_formula_sum            'Ba Fe4 O7'
_chemical_formula_weight         472.74
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.15030(10)
_cell_length_b                   5.15030(10)
_cell_length_c                   13.8069(6)
_cell_measurement_reflns_used    2919
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.606
_cell_measurement_theta_min      2.950
_cell_volume                     317.170(16)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.631 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  various
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0141
_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       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6615
_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         32.606
_diffrn_reflns_theta_min         1.475
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    15.031
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.950
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0189
_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^)+(0.0260P)^2^+0.0817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                344
_reflns_number_total             399
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b00580_si_002.cif
_cod_data_source_block           wmc2204c
_cod_original_cell_volume        317.170(18)
_cod_database_code               4002759
_shelx_estimated_absorpt_t_min   0.466
_shelx_estimated_absorpt_t_max   0.585
_shelxl_version_number           2014-1
_shelx_res_checksum              52854
_shelx_hkl_checksum              91543