Ba4KFe3O9: A Novel Ferrite Containing Discrete 6-Membered Rings of Corner-Sharing FeO4 Tetrahedra
Qingbiao Zhao; Saritha Nellutla; Won-Joon Son; Shae A. Vaughn; Longfei Ye; Mark D. Smith; Vincent Caignaert; Michael Lufaso; Thomas M. Pekarek; Alex I. Smirnov; Myung-Hwan Whangbo; Hans-Conrad zur Loye; Inorganic Chemistry 50 (2011) 10310–10318; doi:10.1021/ic201374g

data_4326534
_publ_section_title
;
 Ba4KFe3O9: A Novel Ferrite Containing Discrete 6-Membered Rings of
 Corner-Sharing FeO4 Tetrahedra
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10310
_journal_page_last               10318
_journal_paper_doi               10.1021/ic201374g
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'Ba3.97 Fe3 K1.03 O9'
_chemical_formula_sum            'Ba3.97 Fe3 K1.03 O9'
_chemical_formula_weight         897.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   16.7644(2)
_cell_length_b                   16.7644(2)
_cell_length_c                   16.7644(2)
_cell_measurement_reflns_used    5628
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.429
_cell_measurement_theta_min      3.437
_cell_volume                     4711.55(10)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(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 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  0.0995
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            104498
_diffrn_reflns_theta_full        33.14
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    17.030
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.058
_exptl_crystal_description       irregular
_exptl_crystal_F_000             6270
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.878
_refine_diff_density_min         -2.073
_refine_diff_density_rms         0.282
_refine_ls_extinction_coef       0.000018(3)
_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   1.078
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         3008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+3.6676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                2415
_reflns_number_total             3008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201374g_si_001.cif
_cod_data_source_block           zq1078b
_cod_database_code               4326534