Crystal structure of radium sulfate: An X-ray powder diffraction and density functional theory study
Matyskin, Artem V.; Ylmen, Rikard; Lagerkvist, Petra; Ramebäck, Henrik; Ekberg, Christian; Journal of Solid State Chemistry 253 (2017) 15–20; doi:10.1016/j.jssc.2017.05.024

data_3000125
_publ_section_title
;
 Crystal structure of radium sulfate: An X-ray powder diffraction and
 density functional theory study
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              15
_journal_page_last               20
_journal_paper_doi               10.1016/j.jssc.2017.05.024
_journal_volume                  253
_journal_year                    2017
_chemical_formula_moiety         'Ba O16 Ra3 S4'
_chemical_formula_sum            'Ba O16 Ra3 S4'
_chemical_formula_weight         1199.58
_chemical_name_common            'radium-barium sulfate'
_space_group_IT_number           62
_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                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   9.06956(14)
_cell_length_b                   5.51771(15)
_cell_length_c                   7.27476(12)
_cell_measurement_temperature    303
_cell_volume                     364.052(13)
_computing_cell_refinement       FULLPROF
_computing_data_collection       'DIFFRAC.SUITE EVA'
_computing_data_reduction        'WinPLOTR Conventional smoothing'
_computing_molecular_graphics    Vesta
_computing_publication_material  pubCIF
_computing_structure_refinement  FULLPROF
_computing_structure_solution    Treor
_diffrn_ambient_temperature      303
_diffrn_detector_type            LynxEye
_diffrn_measurement_device_type  'Bruker D2 Phaser'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.472
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  yellowish
_pd_instr_location
'Nuclear Chemistry, Chalmers University of Technology'
_pd_meas_2theta_range_inc        0.004031
_pd_meas_2theta_range_max        70.89040
_pd_meas_2theta_range_min        10.02229
_pd_meas_number_of_points        15101
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.004031
_pd_proc_2theta_range_max        70.8904
_pd_proc_2theta_range_min        10.0223
_pd_proc_ls_background_function  '12-coefficients polynomal function'
_pd_proc_ls_pref_orient_corr     'March-Dollase Multiaxial Function'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        6.2422
_pd_proc_ls_prof_wR_expected     7.2891
_pd_proc_ls_prof_wR_factor       8.5045
_pd_proc_number_of_points        15101
_pd_proc_wavelength              1.540560
_pd_spec_mounting
;
Approximately 1 mg of fine RaSO~4~ powder was placed on a low background
silicon air-tight sample holder, without cavities, inside the glove box.
Three drops of ethanol were added to evenly distribute the powder on the sample
holder.
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   1.507
_refine_ls_number_parameters     9
_refine_ls_number_reflns         516
_refine_ls_number_restraints     5
_refine_ls_R_I_factor            7.2267
_refine_ls_shift/su_max          0.002
_cod_data_source_file            RaSO4.cif
_cod_data_source_block           radiumbariumsulfate
_cod_depositor_comments
'Releasing structure 3000125 into public domain as published material.'
_cod_original_cell_volume        364.05(1)
_cod_database_code               3000125
_pd_proc_ls_prof_cr_factor       17.0805
_pd_proc_ls_prof_cwr_factor      18.4000
_pd_proc_ls_prof_cwr_expected    15.7704
_pd_proc_ls_prof_chi2            1.3613
_pd_proc_ls_prof_echi2           1.3613