The compound described by Y4NiB13 crystallizes in the tetragonal P4/mnc space group. Y(1) is bonded in a 16-coordinate geometry to one Ni(1), one B(1), six equivalent B(2), and eight equivalent B(3) atoms. Ni(1) is bonded to four equivalent Y(1) and eight equivalent B(3) atoms to form NiY4B8 cuboctahedra that share corners with four equivalent B(1)Y4B8 cuboctahedra and faces with two equivalent B(1)Y4B8 cuboctahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded to four equivalent Y(1) and eight equivalent B(3) atoms to form BY4B8 cuboctahedra that share corners with four equivalent Ni(1)Y4B8 cuboctahedra and faces with two equivalent Ni(1)Y4B8 cuboctahedra. In the second B site, B(2) is bonded in a 9-coordinate geometry to six equivalent Y(1), one B(2), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Y(1), one Ni(1), one B(1), one B(2), and two equivalent B(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y4NiB13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.348
_cell_length_b   7.348
_cell_length_c   6.942
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   374.876
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Y  Y0  1  0.685  0.180  0.500  1.0
  Y  Y1  1  0.315  0.820  0.500  1.0
  Y  Y2  1  0.185  0.320  0.000  1.0
  Y  Y3  1  0.815  0.680  0.000  1.0
  Y  Y4  1  0.820  0.685  0.500  1.0
  Y  Y5  1  0.180  0.315  0.500  1.0
  Y  Y6  1  0.680  0.185  0.000  1.0
  Y  Y7  1  0.320  0.815  0.000  1.0
  Ni  Ni8  1  0.500  0.500  0.500  1.0
  Ni  Ni9  1  0.000  0.000  0.000  1.0
  B  B10  1  0.500  0.500  0.000  1.0
  B  B11  1  0.000  0.000  0.500  1.0
  B  B12  1  0.907  0.407  0.250  1.0
  B  B13  1  0.093  0.593  0.250  1.0
  B  B14  1  0.407  0.093  0.750  1.0
  B  B15  1  0.593  0.907  0.750  1.0
  B  B16  1  0.593  0.907  0.250  1.0
  B  B17  1  0.407  0.093  0.250  1.0
  B  B18  1  0.907  0.407  0.750  1.0
  B  B19  1  0.093  0.593  0.750  1.0
  B  B20  1  0.540  0.670  0.244  1.0
  B  B21  1  0.460  0.330  0.244  1.0
  B  B22  1  0.040  0.830  0.744  1.0
  B  B23  1  0.960  0.170  0.744  1.0
  B  B24  1  0.330  0.540  0.244  1.0
  B  B25  1  0.670  0.460  0.244  1.0
  B  B26  1  0.170  0.040  0.744  1.0
  B  B27  1  0.830  0.960  0.744  1.0
  B  B28  1  0.460  0.330  0.756  1.0
  B  B29  1  0.540  0.670  0.756  1.0
  B  B30  1  0.960  0.170  0.256  1.0
  B  B31  1  0.040  0.830  0.256  1.0
  B  B32  1  0.670  0.460  0.756  1.0
  B  B33  1  0.330  0.540  0.756  1.0
  B  B34  1  0.830  0.960  0.256  1.0
  B  B35  1  0.170  0.040  0.256  1.0
[/CIF]
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The compound described by Y4NiB13 crystallizes in the tetragonal P4/mnc space group. Y(1) is bonded in a 16-coordinate geometry to one Ni(1), one B(1), six equivalent B(2), and eight equivalent B(3) atoms. Ni(1) is bonded to four equivalent Y(1) and eight equivalent B(3) atoms to form NiY4B8 cuboctahedra that share corners with four equivalent B(1)Y4B8 cuboctahedra and faces with two equivalent B(1)Y4B8 cuboctahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded to four equivalent Y(1) and eight equivalent B(3) atoms to form BY4B8 cuboctahedra that share corners with four equivalent Ni(1)Y4B8 cuboctahedra and faces with two equivalent Ni(1)Y4B8 cuboctahedra. In the second B site, B(2) is bonded in a 9-coordinate geometry to six equivalent Y(1), one B(2), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Y(1), one Ni(1), one B(1), one B(2), and two equivalent B(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y4NiB13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.348
_cell_length_b   7.348
_cell_length_c   6.942
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   374.876
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Y  Y0  1  0.685  0.180  0.500  1.0
  Y  Y1  1  0.315  0.820  0.500  1.0
  Y  Y2  1  0.185  0.320  0.000  1.0
  Y  Y3  1  0.815  0.680  0.000  1.0
  Y  Y4  1  0.820  0.685  0.500  1.0
  Y  Y5  1  0.180  0.315  0.500  1.0
  Y  Y6  1  0.680  0.185  0.000  1.0
  Y  Y7  1  0.320  0.815  0.000  1.0
  Ni  Ni8  1  0.500  0.500  0.500  1.0
  Ni  Ni9  1  0.000  0.000  0.000  1.0
  B  B10  1  0.500  0.500  0.000  1.0
  B  B11  1  0.000  0.000  0.500  1.0
  B  B12  1  0.907  0.407  0.250  1.0
  B  B13  1  0.093  0.593  0.250  1.0
  B  B14  1  0.407  0.093  0.750  1.0
  B  B15  1  0.593  0.907  0.750  1.0
  B  B16  1  0.593  0.907  0.250  1.0
  B  B17  1  0.407  0.093  0.250  1.0
  B  B18  1  0.907  0.407  0.750  1.0
  B  B19  1  0.093  0.593  0.750  1.0
  B  B20  1  0.540  0.670  0.244  1.0
  B  B21  1  0.460  0.330  0.244  1.0
  B  B22  1  0.040  0.830  0.744  1.0
  B  B23  1  0.960  0.170  0.744  1.0
  B  B24  1  0.330  0.540  0.244  1.0
  B  B25  1  0.670  0.460  0.244  1.0
  B  B26  1  0.170  0.040  0.744  1.0
  B  B27  1  0.830  0.960  0.744  1.0
  B  B28  1  0.460  0.330  0.756  1.0
  B  B29  1  0.540  0.670  0.756  1.0
  B  B30  1  0.960  0.170  0.256  1.0
  B  B31  1  0.040  0.830  0.256  1.0
  B  B32  1  0.670  0.460  0.756  1.0
  B  B33  1  0.330  0.540  0.756  1.0
  B  B34  1  0.830  0.960  0.256  1.0
  B  B35  1  0.170  0.040  0.256  1.0
[/CIF]
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