The discovery of a superhard P-type transparent semiconductor: Al<sub>2.69</sub>B<sub>50</sub>.
Zheng, Xu; Yan, Dayu; Yi, Changjiang; Zhu, Jinlong; Zhang, Qinghua; Zhai, Junyi; Ma, Teng; Zhu, Pinwen; Li, Hui; Gu, Lin; Zhao, Yusheng; Yao, Yugui; Shi, Youguo; Yu, Xiaohui; Jin, Changqing; Materials horizons 9 (2022) 748–755; doi:10.1039/d1mh00975c

data_1565386
_publ_section_title
;
 The discovery of a superhard P-type transparent semiconductor:
 Al<sub>2.69</sub>B<sub>50</sub>.
;
_journal_issue                   2
_journal_name_full               'Materials horizons'
_journal_page_first              748
_journal_page_last               755
_journal_paper_doi               10.1039/d1mh00975c
_journal_volume                  9
_journal_year                    2022
_chemical_formula_sum            'Al2.69 B50'
_chemical_formula_weight         612.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           67
_space_group_name_Hall           '-C 2a 2'
_space_group_name_H-M_alt        'C m m a'
_audit_block_doi                 10.5517/ccdc.csd.cc294j66
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2021-11-01 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.661(3)
_cell_length_b                   12.337(2)
_cell_length_c                   5.0928(11)
_cell_measurement_reflns_used    2340
_cell_measurement_temperature    655(2)
_cell_measurement_theta_max      35.8625
_cell_measurement_theta_min      3.2135
_cell_volume                     795.5(3)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      655(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6618
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.353
_diffrn_reflns_theta_min         3.218
_exptl_absorpt_coefficient_mu    0.238
_exptl_crystal_density_diffrn    2.559
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_refine_diff_density_max         2.376
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1037
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0840P)^2^+3.3291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                861
_reflns_number_total             1037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1mh00975c1.cif
_cod_data_source_block           mo_20210721_AlB_0m
_cod_depositor_comments          'Adding full bibliography for 1565386.cif.'
_cod_original_sg_symbol_Hall     '-C 2b 2'
_cod_database_code               1565386
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              89672