New ternary boride MgNiB<sub>4</sub>: structural and hydriding properties.
Pavlyuk, Nazar; Bondaruk, Alina; Zelinski, Anatoliy; Rozdzynska-Kielbik, Beata; Kulawik, Damian; Ciesielski, Wojciech; Pavlyuk, Volodymyr; Acta crystallographica. Section C, Structural chemistry 81 (2025) –; doi:10.1107/S2053229625003821

data_2312833
_publ_section_title
;
 New ternary boride MgNiB<sub>4</sub>: structural and hydriding
 properties.
;
_journal_coeditor_code           ZO3064
_journal_issue                   6
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229625003821
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'Mg Ni B4'
_chemical_formula_moiety         'B8 Mg2 Ni2'
_chemical_formula_sum            'B8 Mg2 Ni2'
_chemical_formula_weight         252.48
_chemical_name_systematic
;
Magnesium nickel tetraboride
;
_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'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   11.2982(5)
_cell_length_c                   3.27710(10)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.227
_cell_measurement_theta_min      3.607
_cell_volume                     217.676(14)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
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CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
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SHELXL2014 (Sheldrick, 2015)
;
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SHELXL2014 (Sheldrick, 2015)
;
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;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 CCD'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.227
_diffrn_reflns_theta_min         3.607
_exptl_absorpt_coefficient_mu    8.750
_exptl_absorpt_correction_T_max  0.175
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_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    3.852
_exptl_crystal_description       prism
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0402
_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^)+(0.0643P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.1003
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