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_1573899
_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_sum            'Al2 Ba O8 Si2'
_chemical_formula_weight         375.48
_chemical_name_mineral           Celsian
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 114.311(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2091(6)
_cell_length_b                   13.0519(9)
_cell_length_c                   8.5834(7)
_cell_measurement_pressure       100000
_cell_measurement_reflns_used    3176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4040
_cell_measurement_theta_min      3.7960
_cell_volume                     736.02(12)
_computing_cell_refinement       'CrysAlisPro 1.171.41.86a (Rigaku OD, 2020)'
_computing_data_collection       'Bruker Apex2'
_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                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w      2.22 182.03   0.30    4.99    --   28.00  73.85 -25.78  600
  2  \w      2.22 132.58   0.30    4.99    --   28.00  73.85  64.22  435
  3  \w      2.22  71.14   0.30    4.99    --   28.00  73.85 154.22  230
  4  \w      2.22  17.20   0.30    4.99    --   28.00  73.85 -25.78   50
;
_diffrn_measurement_device       'Bruker APEXII'
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2305
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         19.995
_diffrn_reflns_theta_min         2.395
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Ag) X-ray Source'
_exptl_absorpt_coefficient_mu    3.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47973
_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            colourless
_exptl_crystal_density_diffrn    3.389
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.238
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0442P)^2^+12.9103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0888
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                668
_reflns_number_total             735
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ceri_43634_c01_Celsian_ambient_mmc1.cif
_cod_data_source_block           c01_Celsian_ambient
_cod_original_cell_volume        736.02(11)
_cod_database_code               1573899
_shelx_res_checksum              92626
_shelx_hkl_checksum              3890