Slicing the Perovskite Structure with Crystallographic Shear Planes: The AnBnO3n-2 Homologous Series
Artem M. Abakumov; Joke Hadermann; Maria Batuk; Hans D'Hondt; Oleg A. Tyablikov; Marina G. Rozova; Konstantin V. Pokholok; Dmitry S. Filimonov; Denis V. Sheptyakov; Alexander A. Tsirlin; Daniel Niermann; Joachim Hemberger; Gustaaf Van Tendeloo; Evgeny V. Antipov; Inorganic Chemistry 49 (2010) 9508–9516; doi:10.1021/ic101233s

data_4316808
_publ_section_title
;
 Slicing the Perovskite Structure with Crystallographic Shear Planes: The
 AnBnO3n-2 Homologous Series
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9508
_journal_page_last               9516
_journal_paper_doi               10.1021/ic101233s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Ba2.1 Fe4 O13 Pb2.9 Ti1'
_chemical_formula_sum            'Ba2.1 Fe4 O13 Pb2.9 Ti'
_chemical_formula_weight         1368.5
_chemical_name_systematic        ' ?'
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-A 2 2'
_symmetry_space_group_name_H-M   'A m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.7687(2)
_cell_length_b                   4.0048(1)
_cell_length_c                   26.9236(8)
_cell_measurement_temperature    550
_cell_volume                     622.00(3)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      550
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.494
_exptl_absorpt_coefficient_mu    0.005
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    7.305
_exptl_crystal_F_000             1171
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        164.900
_pd_meas_2theta_range_min        4.050
_pd_meas_number_of_points        3218
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        164.85
_pd_proc_2theta_range_min        4.95
_pd_proc_ls_background_function  '14 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0421
_pd_proc_ls_prof_wR_expected     0.0217
_pd_proc_ls_prof_wR_factor       0.0531
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.44
_refine_ls_number_parameters     48
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.0519
_refine_ls_shift/su_mean         0.0116
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0330
_refine_ls_wR_factor_ref         0.0331
_cod_data_source_file            ic101233s_si_002_2.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        622.00(4)
_cod_original_formula_sum        'Ba2.1 Fe4 O13 Pb2.9 Ti1'
_cod_database_code               4316808
_cod_database_fobs_code          4316808