High-pressure crystal structure and phase transitions in B<sub>2</sub>O<sub>3</sub>.
Spahr, Dominik; Sebastian, Sean S.; Brüning, Lukas; Jurzick, Pascal L.; Sharapova, Ninel; Bayarjargal, Lkhamsuren; Bykova, Elena; Bykov, Maxim; Milman, Victor; Winkler, Björn; Chemical communications (Cambridge, England) 62 (2026) 6721–6725; doi:10.1039/d6cc00368k

data_7135629
_publ_section_title
;
 High-pressure crystal structure and phase transitions in
 B<sub>2</sub>O<sub>3</sub>.
;
_journal_issue                   25
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6721
_journal_page_last               6725
_journal_paper_doi               10.1039/d6cc00368k
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'B2 O3'
_chemical_formula_sum            'B2 O3'
_chemical_formula_weight         69.62
_chemical_name_systematic        'boron trioxide'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-29
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2026-01-16 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.1372(4)
_cell_length_b                   7.3511(14)
_cell_length_c                   3.9417(6)
_cell_measurement_reflns_used    195
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.4140
_cell_measurement_theta_min      2.3390
_cell_volume                     119.88(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.67a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro 1.171.43.67a (Rigaku OD, 2023) (IMPORT)'
_computing_data_reduction        'CrysAlisPro 1.171.43.67a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_pressure         50000000
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Photon Counting'
_diffrn_detector_area_resol_mean 13
_diffrn_detector_type            'Eiger2 X 4M CdTe'
_diffrn_measured_fraction_theta_full 0.699
_diffrn_measured_fraction_theta_max 0.441
_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    -33.00  33.50   0.50    1.00    --    0.00   0.00   0.00  133
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0229040000
_diffrn_orient_matrix_UB_12      -0.0284899000
_diffrn_orient_matrix_UB_13      -0.0435405000
_diffrn_orient_matrix_UB_21      0.0447718000
_diffrn_orient_matrix_UB_22      -0.0244462000
_diffrn_orient_matrix_UB_23      0.0297378000
_diffrn_orient_matrix_UB_31      -0.0466839000
_diffrn_orient_matrix_UB_32      -0.0098282000
_diffrn_orient_matrix_UB_33      0.0493221000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.28457
_diffrn_reflns_av_R_equivalents  0.0075
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.699
_diffrn_reflns_Laue_measured_fraction_max 0.441
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            445
_diffrn_reflns_point_group_measured_fraction_full 0.679
_diffrn_reflns_point_group_measured_fraction_max 0.381
_diffrn_reflns_theta_full        9.831
_diffrn_reflns_theta_max         15.478
_diffrn_reflns_theta_min         2.262
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF, Beamline ID11'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.67a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.857
_exptl_crystal_description       irregular
_exptl_crystal_F_000             136
_exptl_crystal_preparation       'high-pressure high-temperature synthesis'
_exptl_crystal_size_max          0.001
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
;
 Flack x determined using 80 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.1(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0617P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.403
_reflns_Friedel_fraction_full    0.638
_reflns_Friedel_fraction_max     0.284
_reflns_number_gt                286
_reflns_number_total             317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00368k2.cif
_cod_data_source_block           b2o3-p212121-01
_cod_depositor_comments          'Adding full bibliography for 7135629.cif.'
_cod_database_code               7135629
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'B2 O3'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_olex2_refinement_description
;
;
_shelx_res_checksum              86592
_shelx_hkl_checksum              25067
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.595
_oxdiff_exptl_absorpt_empirical_full_min 0.848