Strain driven structural phase transformations in dysprosium doped BiFeO3 ceramics
Robert C. Lennox; Mark C. Price; William Jamieson; Marek Jura; Aziz Daoud-Aladine; Claire A. Murray; Chiu Tang; Donna C. Arnold; Journal of Materials Chemistry C 2 (2014) 3345–3360; doi:10.1039/C3TC32345E

data_7233675
_publ_section_title
;
 Strain driven structural phase transformations in dysprosium doped BiFeO3
 ceramics
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3345
_journal_page_last               3360
_journal_paper_doi               10.1039/C3TC32345E
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'Bi Fe O3'
_chemical_formula_weight         312.82
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   5.581970(34)
_cell_length_b                   5.58197
_cell_length_c                   13.87773(9)
_cell_volume                     374.476(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_fixed            168.33
_pd_meas_number_of_points        14012
_pd_phase_name                   'R 3 c'
_pd_proc_info_datetime           2014-01-02T15:40:52
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 18 terms.
 Shifted Chebyshev function of 1st kind
      1:   9.855260E-04 2:  -2.148260E-04 3:  -6.594990E-05 4:  -3.899070E-05
      5:  -1.017040E-04 6:  -1.897220E-05 7:  -7.720910E-05 8:  -2.256190E-05
      9:   6.476220E-0610:   3.028970E-0511:   4.236800E-0512:   2.556210E-05
     13:   1.793420E-0614:  -1.467260E-0515:  -3.032200E-0516:  -4.505500E-05
     17:  -4.046290E-0518:  -4.450800E-05
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 TOF Profile function number 3 with  21 terms
 Profile coefficients for exponential pseudovoigt
  convolution Von Dreele, 1990 (unpublished)
 #1 (alp  ) =   0.2335 #2 (bet-0) = 0.244339 #3 (bet-1) = ********
 #4 (sig-0) =      0.0 #5 (sig-1) =    554.0 #6 (sig-2) =    -28.9
 #7 (gam-0) =     0.00 #8 (gam-1) =     0.00 #9 (gam-2) =     0.00
 #10(gsf  ) =     0.00 #11(g1ec ) =     0.00 #12(g2ec ) =     0.00
 #13(rstr ) =    0.000 #14(rsta ) =    0.000 #15(rsca ) =    0.000
 #16(L11)   =    0.647 #17(L22)   =    0.000 #18(L33)   =    0.090
 #19(L12)   =    0.876 #20(L13)   =   -0.040 #21(L23)   =    0.016
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.1432
_pd_proc_ls_prof_wR_expected     0.1147
_pd_proc_ls_prof_wR_factor       0.1422
_pd_proc_number_of_points        14012
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.24
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.07250
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.667
_reflns_d_resolution_low         2.390
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_total             152
_cod_data_source_file            J-Mater-Chem-C-2014-2-3345-2.cif
_cod_data_source_block           295_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (36 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (24 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        374.476(6)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               7233675
_gsas_exptl_extinct_corr_t_min   0.73322
_gsas_exptl_extinct_corr_t_max   0.99988