Crystal structure and structural phase transition in bismuth-containing HoFe~3~(BO~3~)~4~ in the temperature range 11‒500 K
Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Khmelenin, Dmitry N.; Frolov, Kirill V.; Lyubutina, Marianna V.; Gudim, Irina A.; Lyubutin, Igor S.; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619010473

data_2108509
_publ_section_title
;
 Crystal structure and structural phase transition in bismuth-containing
 HoFe~3~(BO~3~)~4~ in the temperature range 11--500 K
;
_journal_coeditor_code           XK5056SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619010473
_journal_volume                  75
_journal_year                    2019
_chemical_formula_sum            'B4 Bi0.037 Fe3 Ho0.963 O12'
_chemical_formula_weight         569.3
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      155
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.5364(2)
_cell_length_b                   9.5364(2)
_cell_length_c                   7.5677(2)
_cell_measurement_reflns_used    19306
_cell_measurement_temperature    389.99(10)
_cell_measurement_theta_max      73.72
_cell_measurement_theta_min      4.25
_cell_volume                     596.02(2)
_diffrn_ambient_temperature      390
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0872
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, EosS2 with high theta cut'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20162
_diffrn_reflns_theta_full        74.13
_diffrn_reflns_theta_max         74.13
_diffrn_reflns_theta_min         3.65
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.643
_exptl_absorpt_correction_T_max  0.03611
_exptl_absorpt_correction_T_min  0.01179
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(Dudka, 2007)'
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    4.4115
_exptl_crystal_description       Sphere
_exptl_crystal_F_000             785
_exptl_crystal_size_rad          0.155
_refine_diff_density_max         1.52
_refine_diff_density_min         -1.26
_refine_ls_abs_structure_details
'  1239 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.495(5)
_refine_ls_extinction_coef       0.99(7)
_refine_ls_extinction_method
'Becker_Coppens G_I Isotropic   (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.03
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_number_constraints    2
_refine_ls_number_parameters     34
_refine_ls_number_reflns         2726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.0496
_refine_ls_shift/su_mean         0.0118
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^(I)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                2726
_reflns_number_total             2726
_reflns_threshold_expression     I>0\s(I)
_cod_data_source_file            xk5056sup1.cif
_cod_data_source_block           390
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               2108509
_publcif_datablock.id            {b1359d07-bb1b-47b3-be84-8518bfaf2d19}
_cod_database_fobs_code 2108509