The compound described by Tm4NiB13 crystallizes in the tetragonal P4/mnc space group. Tm(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 Tm(1) and eight equivalent B(3) atoms to form NiTm4B8 cuboctahedra that share corners with four equivalent B(1)Tm4B8 cuboctahedra and faces with two equivalent B(1)Tm4B8 cuboctahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded to four equivalent Tm(1) and eight equivalent B(3) atoms to form BTm4B8 cuboctahedra that share corners with four equivalent Ni(1)Tm4B8 cuboctahedra and faces with two equivalent Ni(1)Tm4B8 cuboctahedra. In the second B site, B(2) is bonded in a 9-coordinate geometry to six equivalent Tm(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 Tm(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_Tm4NiB13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.246
_cell_length_b   7.246
_cell_length_c   6.785
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   356.211
_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
  Tm  Tm0  1  0.685  0.180  0.500  1.0
  Tm  Tm1  1  0.315  0.820  0.500  1.0
  Tm  Tm2  1  0.185  0.320  0.000  1.0
  Tm  Tm3  1  0.815  0.680  0.000  1.0
  Tm  Tm4  1  0.820  0.685  0.500  1.0
  Tm  Tm5  1  0.180  0.315  0.500  1.0
  Tm  Tm6  1  0.680  0.185  0.000  1.0
  Tm  Tm7  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  0.909  0.409  0.250  1.0
  B  B13  1  0.091  0.591  0.250  1.0
  B  B14  1  0.409  0.091  0.750  1.0
  B  B15  1  0.591  0.909  0.750  1.0
  B  B16  1  0.591  0.909  0.250  1.0
  B  B17  1  0.409  0.091  0.250  1.0
  B  B18  1  0.909  0.409  0.750  1.0
  B  B19  1  0.091  0.591  0.750  1.0
  B  B20  1  0.540  0.671  0.243  1.0
  B  B21  1  0.460  0.329  0.243  1.0
  B  B22  1  0.040  0.829  0.743  1.0
  B  B23  1  0.960  0.171  0.743  1.0
  B  B24  1  0.329  0.540  0.243  1.0
  B  B25  1  0.671  0.460  0.243  1.0
  B  B26  1  0.171  0.040  0.743  1.0
  B  B27  1  0.829  0.960  0.743  1.0
  B  B28  1  0.460  0.329  0.757  1.0
  B  B29  1  0.540  0.671  0.757  1.0
  B  B30  1  0.960  0.171  0.257  1.0
  B  B31  1  0.040  0.829  0.257  1.0
  B  B32  1  0.671  0.460  0.757  1.0
  B  B33  1  0.329  0.540  0.757  1.0
  B  B34  1  0.829  0.960  0.257  1.0
  B  B35  1  0.171  0.040  0.257  1.0
[/CIF]
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The compound described by Tm4NiB13 crystallizes in the tetragonal P4/mnc space group. Tm(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 Tm(1) and eight equivalent B(3) atoms to form NiTm4B8 cuboctahedra that share corners with four equivalent B(1)Tm4B8 cuboctahedra and faces with two equivalent B(1)Tm4B8 cuboctahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded to four equivalent Tm(1) and eight equivalent B(3) atoms to form BTm4B8 cuboctahedra that share corners with four equivalent Ni(1)Tm4B8 cuboctahedra and faces with two equivalent Ni(1)Tm4B8 cuboctahedra. In the second B site, B(2) is bonded in a 9-coordinate geometry to six equivalent Tm(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 Tm(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_Tm4NiB13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.246
_cell_length_b   7.246
_cell_length_c   6.785
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   356.211
_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
  Tm  Tm0  1  0.685  0.180  0.500  1.0
  Tm  Tm1  1  0.315  0.820  0.500  1.0
  Tm  Tm2  1  0.185  0.320  0.000  1.0
  Tm  Tm3  1  0.815  0.680  0.000  1.0
  Tm  Tm4  1  0.820  0.685  0.500  1.0
  Tm  Tm5  1  0.180  0.315  0.500  1.0
  Tm  Tm6  1  0.680  0.185  0.000  1.0
  Tm  Tm7  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  0.909  0.409  0.250  1.0
  B  B13  1  0.091  0.591  0.250  1.0
  B  B14  1  0.409  0.091  0.750  1.0
  B  B15  1  0.591  0.909  0.750  1.0
  B  B16  1  0.591  0.909  0.250  1.0
  B  B17  1  0.409  0.091  0.250  1.0
  B  B18  1  0.909  0.409  0.750  1.0
  B  B19  1  0.091  0.591  0.750  1.0
  B  B20  1  0.540  0.671  0.243  1.0
  B  B21  1  0.460  0.329  0.243  1.0
  B  B22  1  0.040  0.829  0.743  1.0
  B  B23  1  0.960  0.171  0.743  1.0
  B  B24  1  0.329  0.540  0.243  1.0
  B  B25  1  0.671  0.460  0.243  1.0
  B  B26  1  0.171  0.040  0.743  1.0
  B  B27  1  0.829  0.960  0.743  1.0
  B  B28  1  0.460  0.329  0.757  1.0
  B  B29  1  0.540  0.671  0.757  1.0
  B  B30  1  0.960  0.171  0.257  1.0
  B  B31  1  0.040  0.829  0.257  1.0
  B  B32  1  0.671  0.460  0.757  1.0
  B  B33  1  0.329  0.540  0.757  1.0
  B  B34  1  0.829  0.960  0.257  1.0
  B  B35  1  0.171  0.040  0.257  1.0
[/CIF]
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