CsSiB3O7: A Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material Discovered by the Combination of Electron Diffraction and First-Principles Calculations
Zhou, Zhengyang; Qiu, Yi; Liang, Fei; Palatinus, Lukáš; Poupon, Morgane; Yang, Tao; Cong, Rihong; Lin, Zheshuai; Sun, Junliang; Chemistry of Materials 30 (2018) 2203–; doi:10.1021/acs.chemmater.8b00545

data_4003352
_publ_section_title
;
 CsSiB3O7: A Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material
 Discovered by the Combination of Electron Diffraction and
 First-Principles Calculations
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2203
_journal_paper_doi               10.1021/acs.chemmater.8b00545
_journal_volume                  30
_journal_year                    2018
_chemical_formula_sum            'B3 Cs O7 Si'
_chemical_formula_weight         305.4
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2171
_cell_length_b                   10.027
_cell_length_c                   6.9348
_cell_measurement_temperature    293
_cell_volume                     640.913
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.74
_diffrn_measured_fraction_theta_max 0.74
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0335
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17705
_diffrn_reflns_theta_full        1.34
_diffrn_reflns_theta_max         1.34
_diffrn_reflns_theta_min         0.17
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_density_diffrn    3.1652
_exptl_crystal_F_000             560
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.15
_refine_ls_abs_structure_details
'  1493 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    4.56
_refine_ls_goodness_of_fit_ref   4.34
_refine_ls_number_constraints    4
_refine_ls_number_parameters     153
_refine_ls_number_reflns         4851
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0961
_refine_ls_shift/su_max          0.1589
_refine_ls_shift/su_mean         0.0264
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                4373
_reflns_number_total             4851
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm8b00545_si_002.cif
_cod_data_source_block           I
_cod_original_cell_volume        640.9133
_cod_original_sg_symbol_Hall     'P -2xabc;-2yab;2zc'
_cod_original_formula_sum        'B3 Cs1 O7 Si1'
_cod_database_code               4003352