BaO-B2O3 system and its mysterious member Ba3B2O6
Bekker, Tatyana B.; Rashchenko, Sergey V.; Seryotkin, Yurii V.; Kokh, Alexander E.; Davydov, Aleksey V.; Fedorov, Pavel P.; Journal of the American Ceramic Society 101 (2018) 450–; doi:10.1111/jace.15194

data_1548108
_publ_section_title
;
 BaO-B2O3 system and its mysterious member Ba3B2O6
;
_journal_issue                   1
_journal_name_full               'Journal of the American Ceramic Society'
_journal_page_first              450
_journal_paper_doi               10.1111/jace.15194
_journal_volume                  101
_journal_year                    2018
_chemical_formula_sum            'B2 Ba3 O6'
_chemical_formula_weight         529.64
_chemical_name_systematic        'barium orthoborate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.5923(4)
_cell_length_b                   13.6702(4)
_cell_length_c                   14.8894(3)
_cell_measurement_reflns_used    18858
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2070
_cell_measurement_theta_min      1.9300
_cell_volume                     2766.59(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            107573
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.613
_diffrn_reflns_theta_min         2.113
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    16.863
_exptl_absorpt_correction_T_max  0.31596
_exptl_absorpt_correction_T_min  0.29780
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent 0.05 mm radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pinkish
_exptl_crystal_density_diffrn    5.086
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.817
_refine_diff_density_min         -2.813
_refine_diff_density_rms         0.377
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4031
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0966
_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^)+(0.0469P)^2^+169.9427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.1916
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3505
_reflns_number_total             4031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Ba3B2O6_Pbam.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2766.58(13)
_cod_database_code               1548108
_shelx_res_checksum              7490
_shelx_hkl_checksum              34954