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_2108502
_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           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.5177(1)
_cell_length_b                   9.5177(1)
_cell_length_c                   7.538(1)
_cell_measurement_reflns_used    21639
_cell_measurement_temperature    90
_cell_measurement_theta_max      74.03
_cell_measurement_theta_min      4.26
_cell_volume                     591.36(8)
_diffrn_ambient_temperature      90
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1745
_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  0.0341
_diffrn_reflns_av_unetI/netI     0.0676
_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            59807
_diffrn_reflns_theta_full        74.44
_diffrn_reflns_theta_max         74.44
_diffrn_reflns_theta_min         3.66
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.871
_exptl_absorpt_correction_T_max  0.03714
_exptl_absorpt_correction_T_min  0.01195
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(Dudka, 2007)'
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    4.796
_exptl_crystal_description       Sphere
_exptl_crystal_F_000             785
_exptl_crystal_size_rad          0.155
_refine_diff_density_max         2.22
_refine_diff_density_min         -0.91
_refine_ls_abs_structure_details
'  3079 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.494(5)
_refine_ls_extinction_coef       0.364(7)
_refine_ls_extinction_method
'Becker_Coppens G_I Isotropic   (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    0.98
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_number_constraints    5
_refine_ls_number_parameters     94
_refine_ls_number_reflns         6832
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.0177
_refine_ls_shift/su_mean         0.0042
_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          0.0454
_refine_ls_wR_factor_ref         0.0454
_reflns_number_gt                6832
_reflns_number_total             6832
_reflns_threshold_expression     I>0\s(I)
_cod_data_source_file            xk5056sup1.cif
_cod_data_source_block           90
_cod_original_cell_volume        591.359(12)
_cod_database_code               2108502
_publcif_datablock.id            {80cfc44b-89a2-43ae-b205-a1dd094df6d9}
_cod_database_fobs_code 2108502