Crystal structure stability and phase transition of celsian, BaAl2Si2O8, up to 1100 °C / 22 GPa
Gorelova, Liudmila; Britvin, Sergey; Krzhizhanovskaya, Maria; Vereshchagin, Oleg; Kasatkin, Anatoly; Krivovichev, Sergey; Ceramics International 50 (2024) 54770–54777; doi:10.1016/j.ceramint.2024.10.336

data_1573900
_publ_section_title
;
 Crystal structure stability and phase transition of celsian, BaAl2Si2O8,
 up to 1100 \%C / 22&#x00A0;GPa
;
_journal_issue                   24
_journal_name_full               'Ceramics International'
_journal_page_first              54770
_journal_page_last               54777
_journal_paper_doi               10.1016/j.ceramint.2024.10.336
_journal_volume                  50
_journal_year                    2024
_chemical_formula_moiety         'Al2 Ba O8 Si2'
_chemical_formula_sum            'Al2 Ba O8 Si2'
_chemical_formula_weight         375.48
_chemical_name_mineral           Celsian
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 114.86(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.056(1)
_cell_length_b                   25.682(2)
_cell_length_c                   8.385(2)
_cell_measurement_pressure       5000000
_cell_measurement_reflns_used    206
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.6590
_cell_measurement_theta_min      2.5960
_cell_volume                     1378.7(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.86a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.86a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.86a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector
;
 Perkin Elmer XRD 1621 (CsI bonded amorphous silicon)
;
_diffrn_measured_fraction_theta_full 0.446
_diffrn_measured_fraction_theta_max 0.443
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \f    167.00 192.50   0.50    1.00   0.00   0.00   0.00    --    51
;
_diffrn_measurement_device       'DESY PetraIII, DAC at P02.2 beamline'
_diffrn_measurement_device_type  '1-circle goniometer'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41106
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_Laue_measured_fraction_full 0.446
_diffrn_reflns_Laue_measured_fraction_max 0.443
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1456
_diffrn_reflns_point_group_measured_fraction_full 0.446
_diffrn_reflns_point_group_measured_fraction_max 0.443
_diffrn_reflns_theta_full        14.279
_diffrn_reflns_theta_max         14.745
_diffrn_reflns_theta_min         1.896
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.86a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.618
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.453
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0837P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1996
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                593
_reflns_number_total             1217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ceri_43634_cel_p01_s4_Celsian_5GPa_mmc3.cif
_cod_data_source_block           cel_p01_s4_Celsian_5GPa
_cod_original_cell_volume        1378.7(4)
_cod_database_code               1573900
_shelx_res_checksum              42423
_shelx_hkl_checksum              85559