Variation of cation distribution with temperature and its consequences on thermal expansion for Ca~3~Eu~2~(BO~3~)~4~
Kosyl, Katarzyna M.; Paszkowicz, Wojciech; Shekhovtsov, Alexey N.; Kosmyna, Miron B.; Antonowicz, Jerzy; Olczak, Adam; Fitch, Andrew N.; Acta Crystallographica Section B 76 (2020) 554–562; doi:10.1107/S2052520620006757

data_2108647
_publ_section_title
;
 Variation of cation distribution with temperature and its consequences on
 thermal expansion for Ca~3~Eu~2~(BO~3~)~4~
;
_journal_coeditor_code           RA5073SUP1
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              554
_journal_page_last               562
_journal_paper_doi               10.1107/S2052520620006757
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'Ca3, Eu2, (B O3)4'
_chemical_formula_structural     'Ca3 Eu2 (B O3)4'
_chemical_formula_sum            'B4 Ca3 Eu2 O12'
_chemical_formula_weight         659.40
_chemical_name_systematic        'Dieuropium tricalcium tetraborate'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.20378(2)
_cell_length_b                   15.57492(5)
_cell_length_c                   8.63406(3)
_cell_measurement_temperature    295
_cell_volume                     968.727(5)
_diffrn_ambient_temperature      295
_diffrn_detector                 '9-channel Si 111 multianalyser stage'
_diffrn_measurement_device_type  'ID22 diffractometer, transmission geometry'
_diffrn_radiation_monochromator  'channel cut Si 111 monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.400218(4)
_diffrn_source                   'synchrotron radiation'
_diffrn_source_type              'ESRF, beamline ID22'
_exptl_absorpt_correction_type   none
_exptl_crystal_description       powder
_pd_block_diffractogram_id       295K_Rietveld
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        40.00
_pd_meas_2theta_range_min        0.502
_pd_meas_number_of_points        19750
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        33.00
_pd_proc_2theta_range_min        2.500
_pd_proc_ls_background_function
;
manually determined, fitted at the last stage of refinement
;
_pd_proc_ls_profile_function     Voigt
_pd_proc_ls_prof_R_factor        6.04
_pd_proc_ls_prof_wR_expected     1.89
_pd_proc_ls_prof_wR_factor       9.11
_pd_proc_wavelength              0.400218
_pd_spec_description
;
sample made by solid state reaction followed by short-time melting
;
_pd_spec_mounting                'packed into borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              1
_pd_spec_size_equat              0.7
_refine_ls_goodness_of_fit_all   4.809
_refine_ls_R_I_factor            6.735
_cod_data_source_file            ra5073sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        968.727(6)
_cod_original_formula_sum        'B4 Ca3 O12 Eu2'
_cod_database_code               2108647