A Polar Corundum Oxide Displaying Weak Ferromagnetism at Room Temperature
Man-Rong Li; Umut Adem; Sean R. C. McMitchell; Zhongling Xu; Chris I. Thomas; John E. Warren; Duong V. Giap; Hongjun Niu; Xinming Wan; Robert G. Palgrave; Florian Schiffmann; Furio Cora; Ben Slater; Tim L. Burnett; Markys G. Cain; Artem M. Abakumov; Gustaaf van Tendeloo; Michael F. Thomas; Matthew J. Rosseinsky; John B. Claridge; Journal of the American Chemical Society 134 (2012) 3737–3747; doi:10.1021/ja208395z

data_4117533
_publ_section_title
;
 A Polar Corundum Oxide Displaying Weak Ferromagnetism at Room Temperature
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3737
_journal_page_last               3747
_journal_paper_doi               10.1021/ja208395z
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            Fe
_chemical_formula_weight         55.845
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_author_name               'John Claridge'
_audit_creation_date             2011-06-24T14:12
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-06-24T14:12  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                119.9987
_cell_formula_units_Z            6
_cell_length_a                   5.202432(7)
_cell_length_b                   5.202446(7)
_cell_length_c                   14.01450(11)
_cell_volume                     328.494(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_exptl_absorpt_correction_T_max  0.96728
_exptl_absorpt_correction_T_min  0.80349
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.21758E-01
Correction is not refined.
;
_pd_block_id
2011-06-24T14:12|SAFE_NEUTRON_FINAL_S_phase2|John_Claridge||
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_fixed            145.00
_pd_meas_number_of_points        16465
_pd_phase_name
'from C:/gsas/MyWork/SFO/Sarah_file/SARAH_OMUTB.EXP'
_pd_proc_info_datetime           2011-06-24T14:12:27
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:   0.273658     2:  -9.805670E-02 3:   9.481510E-03 4:  -1.770700E-02
      5:   1.123820E-02 6:  -8.159350E-03 7:   1.380600E-04 8:  -1.501290E-02
      9:  -7.039100E-0310:   1.813460E-0311:   3.527100E-0312:  -1.697190E-02
;
_pd_proc_ls_prof_R_factor        0.1237
_pd_proc_ls_prof_wR_expected     0.0391
_pd_proc_ls_prof_wR_factor       0.0614
_pd_proc_number_of_points        16465
_refine_ls_goodness_of_fit_all   1.03
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.09820
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.438
_reflns_d_resolution_low         7.007
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              -5
_reflns_limit_l_max              32
_reflns_limit_l_min              -32
_reflns_number_total             3142
_cod_data_source_file            ja208395z_si_001_2.cif
_cod_data_source_block           SAFE_NEUTRON_FINAL_S_phase_2
_cod_depositor_comments
;

2024-06-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        328.4940(30)
_cod_original_formula_sum        Fe6.00
_cod_original_formula_units_Z    1
_cod_original_formula_weight     335.08
_cod_database_code               4117533
_cod_database_fobs_code          4117533
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000