The material structure described by Er4NiB13 crystallizes in the tetragonal P4/mnc space group. Er(1) is bonded in a 16-coordinate geometry to one Ni(1), one B(3), six equivalent B(2), and eight equivalent B(1) atoms. Ni(1) is bonded to four equivalent Er(1) and eight equivalent B(1) atoms to form NiEr4B8 cuboctahedra that share corners with four equivalent B(3)Er4B8 cuboctahedra and faces with two equivalent B(3)Er4B8 cuboctahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Er(1), one Ni(1), one B(2), one B(3), and two equivalent B(1) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to six equivalent Er(1), one B(2), and two equivalent B(1) atoms. In the third B site, B(3) is bonded to four equivalent Er(1) and eight equivalent B(1) atoms to form BEr4B8 cuboctahedra that share corners with four equivalent Ni(1)Er4B8 cuboctahedra and faces with two equivalent Ni(1)Er4B8 cuboctahedra. is represented by the CIF card [CIF]
data_Er4NiB13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.282
_cell_length_b   7.282
_cell_length_c   6.845
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   362.981
_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
  Er  Er0  1  0.815  0.680  0.000  1.0
  Er  Er1  1  0.680  0.185  0.000  1.0
  Er  Er2  1  0.685  0.180  0.500  1.0
  Er  Er3  1  0.320  0.815  0.000  1.0
  Er  Er4  1  0.180  0.315  0.500  1.0
  Er  Er5  1  0.820  0.685  0.500  1.0
  Er  Er6  1  0.185  0.320  0.000  1.0
  Er  Er7  1  0.315  0.820  0.500  1.0
  Ni  Ni8  1  0.000  0.000  0.000  1.0
  Ni  Ni9  1  0.500  0.500  0.500  1.0
  B  B10  1  0.671  0.460  0.243  1.0
  B  B11  1  0.408  0.092  0.250  1.0
  B  B12  1  0.829  0.960  0.743  1.0
  B  B13  1  0.460  0.329  0.757  1.0
  B  B14  1  0.500  0.500  0.000  1.0
  B  B15  1  0.908  0.408  0.250  1.0
  B  B16  1  0.829  0.960  0.257  1.0
  B  B17  1  0.960  0.171  0.257  1.0
  B  B18  1  0.040  0.829  0.257  1.0
  B  B19  1  0.040  0.829  0.743  1.0
  B  B20  1  0.329  0.540  0.243  1.0
  B  B21  1  0.092  0.592  0.750  1.0
  B  B22  1  0.960  0.171  0.743  1.0
  B  B23  1  0.092  0.592  0.250  1.0
  B  B24  1  0.000  0.000  0.500  1.0
  B  B25  1  0.540  0.671  0.243  1.0
  B  B26  1  0.408  0.092  0.750  1.0
  B  B27  1  0.592  0.908  0.250  1.0
  B  B28  1  0.908  0.408  0.750  1.0
  B  B29  1  0.329  0.540  0.757  1.0
  B  B30  1  0.671  0.460  0.757  1.0
  B  B31  1  0.460  0.329  0.243  1.0
  B  B32  1  0.592  0.908  0.750  1.0
  B  B33  1  0.171  0.040  0.257  1.0
  B  B34  1  0.171  0.040  0.743  1.0
  B  B35  1  0.540  0.671  0.757  1.0
[/CIF]
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The material structure described by Er4NiB13 crystallizes in the tetragonal P4/mnc space group. Er(1) is bonded in a 16-coordinate geometry to one Ni(1), one B(3), six equivalent B(2), and eight equivalent B(1) atoms. Ni(1) is bonded to four equivalent Er(1) and eight equivalent B(1) atoms to form NiEr4B8 cuboctahedra that share corners with four equivalent B(3)Er4B8 cuboctahedra and faces with two equivalent B(3)Er4B8 cuboctahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Er(1), one Ni(1), one B(2), one B(3), and two equivalent B(1) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to six equivalent Er(1), one B(2), and two equivalent B(1) atoms. In the third B site, B(3) is bonded to four equivalent Er(1) and eight equivalent B(1) atoms to form BEr4B8 cuboctahedra that share corners with four equivalent Ni(1)Er4B8 cuboctahedra and faces with two equivalent Ni(1)Er4B8 cuboctahedra. is represented by the CIF card [CIF]
data_Er4NiB13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.282
_cell_length_b   7.282
_cell_length_c   6.845
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   362.981
_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
  Er  Er0  1  0.815  0.680  0.000  1.0
  Er  Er1  1  0.680  0.185  0.000  1.0
  Er  Er2  1  0.685  0.180  0.500  1.0
  Er  Er3  1  0.320  0.815  0.000  1.0
  Er  Er4  1  0.180  0.315  0.500  1.0
  Er  Er5  1  0.820  0.685  0.500  1.0
  Er  Er6  1  0.185  0.320  0.000  1.0
  Er  Er7  1  0.315  0.820  0.500  1.0
  Ni  Ni8  1  0.000  0.000  0.000  1.0
  Ni  Ni9  1  0.500  0.500  0.500  1.0
  B  B10  1  0.671  0.460  0.243  1.0
  B  B11  1  0.408  0.092  0.250  1.0
  B  B12  1  0.829  0.960  0.743  1.0
  B  B13  1  0.460  0.329  0.757  1.0
  B  B14  1  0.500  0.500  0.000  1.0
  B  B15  1  0.908  0.408  0.250  1.0
  B  B16  1  0.829  0.960  0.257  1.0
  B  B17  1  0.960  0.171  0.257  1.0
  B  B18  1  0.040  0.829  0.257  1.0
  B  B19  1  0.040  0.829  0.743  1.0
  B  B20  1  0.329  0.540  0.243  1.0
  B  B21  1  0.092  0.592  0.750  1.0
  B  B22  1  0.960  0.171  0.743  1.0
  B  B23  1  0.092  0.592  0.250  1.0
  B  B24  1  0.000  0.000  0.500  1.0
  B  B25  1  0.540  0.671  0.243  1.0
  B  B26  1  0.408  0.092  0.750  1.0
  B  B27  1  0.592  0.908  0.250  1.0
  B  B28  1  0.908  0.408  0.750  1.0
  B  B29  1  0.329  0.540  0.757  1.0
  B  B30  1  0.671  0.460  0.757  1.0
  B  B31  1  0.460  0.329  0.243  1.0
  B  B32  1  0.592  0.908  0.750  1.0
  B  B33  1  0.171  0.040  0.257  1.0
  B  B34  1  0.171  0.040  0.743  1.0
  B  B35  1  0.540  0.671  0.757  1.0
[/CIF]
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