Crystal structure of niobium trigallide, NbGa3
Baldauf, Jasper Arne; Block, Theresa; Pöttgen, Rainer; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 261–263; doi:10.1515/ncrs-2023-0007

data_8107412
_publ_section_title
;
 Crystal structure of niobium trigallide, NbGa3
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              261
_journal_page_last               263
_journal_paper_doi               10.1515/ncrs-2023-0007
_journal_volume                  238
_journal_year                    2023
_chemical_absolute_configuration .
_chemical_formula_sum            'Ga3 Nb'
_chemical_formula_weight         302.1
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7930(6)
_cell_length_b                   3.7930(6)
_cell_length_c                   8.7049(13)
_cell_measurement_reflns_used    2919
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.92
_cell_measurement_theta_min      4.68
_cell_volume                     125.24(3)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0018
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1546
_diffrn_reflns_theta_full        34.93
_diffrn_reflns_theta_max         34.93
_diffrn_reflns_theta_min         4.68
_exptl_absorpt_coefficient_mu    36.0
_exptl_absorpt_correction_T_max  0.044
_exptl_absorpt_correction_T_min  0.017
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            silvery
_exptl_crystal_density_diffrn    8.01
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_crystal_size_rad          0.050
_refine_diff_density_max         1.70
_refine_diff_density_min         -1.09
_refine_ls_extinction_coef       430(40)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.77
_refine_ls_goodness_of_fit_ref   2.77
_refine_ls_number_constraints    0
_refine_ls_number_parameters     8
_refine_ls_number_reflns         106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.0012
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                106
_reflns_number_total             106
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            suppl_j_ncrs-2023-0007_suppl.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_Hall     '-I 4;-2'
_cod_original_formula_sum        'Ga3 Nb1'
_cod_database_code               8107412