The crystal structure described by Hf(Nb2B3)4 crystallizes in the orthorhombic Immm space group. Hf(1) is bonded to four equivalent B(6) and eight equivalent B(3) atoms to form a mixture of edge and face-sharing HfB12 cuboctahedra. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 7-coordinate geometry to one B(4), two equivalent B(3), and four equivalent B(6) atoms. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to two equivalent B(2) and five equivalent B(5) atoms. In the third Nb site, Nb(3) is bonded in a 7-coordinate geometry to one B(6), two equivalent B(1), and four equivalent B(4) atoms. In the fourth Nb site, Nb(4) is bonded to two equivalent B(4), two equivalent B(5), four equivalent B(1), and four equivalent B(2) atoms to form a mixture of edge and face-sharing NbB12 cuboctahedra. There are six inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Nb(3), four equivalent Nb(4), one B(2), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Nb(2), four equivalent Nb(4), one B(1), and two equivalent B(5) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Hf(1), two equivalent Nb(1), one B(3), and two equivalent B(6) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Nb(1), two equivalent Nb(4), four equivalent Nb(3), and two equivalent B(1) atoms. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to two equivalent Nb(4), five equivalent Nb(2), and two equivalent B(2) atoms. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Hf(1), one Nb(3), four equivalent Nb(1), and two equivalent B(3) atoms. is represented by the CIF file [CIF]
data_Hf(Nb2B3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.374
_cell_length_b   21.374
_cell_length_c   21.374
_cell_angle_alpha   171.521
_cell_angle_beta   171.006
_cell_angle_gamma   12.372
_symmetry_Int_Tables_number   1
_cell_volume   225.058
_cell_formula_units_Z   1
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
  Hf  Hf0  1  0.000  0.500  0.500  1.0
  Nb  Nb1  1  0.062  0.062  0.000  1.0
  Nb  Nb2  1  0.728  0.728  0.000  1.0
  Nb  Nb3  1  0.395  0.395  0.000  1.0
  Nb  Nb4  1  0.605  0.605  0.000  1.0
  Nb  Nb5  1  0.272  0.272  0.000  1.0
  Nb  Nb6  1  0.938  0.938  0.000  1.0
  Nb  Nb7  1  0.667  0.167  0.500  1.0
  Nb  Nb8  1  0.333  0.833  0.500  1.0
  B  B9  1  0.145  0.645  0.500  1.0
  B  B10  1  0.812  0.312  0.500  1.0
  B  B11  1  0.478  0.978  0.500  1.0
  B  B12  1  0.522  0.022  0.500  1.0
  B  B13  1  0.188  0.688  0.500  1.0
  B  B14  1  0.855  0.355  0.500  1.0
  B  B15  1  0.123  0.123  0.000  1.0
  B  B16  1  0.789  0.789  0.000  1.0
  B  B17  1  0.455  0.455  0.000  1.0
  B  B18  1  0.545  0.545  0.000  1.0
  B  B19  1  0.211  0.211  0.000  1.0
  B  B20  1  0.877  0.877  0.000  1.0
[/CIF]
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The crystal structure described by Hf(Nb2B3)4 crystallizes in the orthorhombic Immm space group. Hf(1) is bonded to four equivalent B(6) and eight equivalent B(3) atoms to form a mixture of edge and face-sharing HfB12 cuboctahedra. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 7-coordinate geometry to one B(4), two equivalent B(3), and four equivalent B(6) atoms. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to two equivalent B(2) and five equivalent B(5) atoms. In the third Nb site, Nb(3) is bonded in a 7-coordinate geometry to one B(6), two equivalent B(1), and four equivalent B(4) atoms. In the fourth Nb site, Nb(4) is bonded to two equivalent B(4), two equivalent B(5), four equivalent B(1), and four equivalent B(2) atoms to form a mixture of edge and face-sharing NbB12 cuboctahedra. There are six inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Nb(3), four equivalent Nb(4), one B(2), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Nb(2), four equivalent Nb(4), one B(1), and two equivalent B(5) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Hf(1), two equivalent Nb(1), one B(3), and two equivalent B(6) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Nb(1), two equivalent Nb(4), four equivalent Nb(3), and two equivalent B(1) atoms. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to two equivalent Nb(4), five equivalent Nb(2), and two equivalent B(2) atoms. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Hf(1), one Nb(3), four equivalent Nb(1), and two equivalent B(3) atoms. is represented by the CIF file [CIF]
data_Hf(Nb2B3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.374
_cell_length_b   21.374
_cell_length_c   21.374
_cell_angle_alpha   171.521
_cell_angle_beta   171.006
_cell_angle_gamma   12.372
_symmetry_Int_Tables_number   1
_cell_volume   225.058
_cell_formula_units_Z   1
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
  Hf  Hf0  1  0.000  0.500  0.500  1.0
  Nb  Nb1  1  0.062  0.062  0.000  1.0
  Nb  Nb2  1  0.728  0.728  0.000  1.0
  Nb  Nb3  1  0.395  0.395  0.000  1.0
  Nb  Nb4  1  0.605  0.605  0.000  1.0
  Nb  Nb5  1  0.272  0.272  0.000  1.0
  Nb  Nb6  1  0.938  0.938  0.000  1.0
  Nb  Nb7  1  0.667  0.167  0.500  1.0
  Nb  Nb8  1  0.333  0.833  0.500  1.0
  B  B9  1  0.145  0.645  0.500  1.0
  B  B10  1  0.812  0.312  0.500  1.0
  B  B11  1  0.478  0.978  0.500  1.0
  B  B12  1  0.522  0.022  0.500  1.0
  B  B13  1  0.188  0.688  0.500  1.0
  B  B14  1  0.855  0.355  0.500  1.0
  B  B15  1  0.123  0.123  0.000  1.0
  B  B16  1  0.789  0.789  0.000  1.0
  B  B17  1  0.455  0.455  0.000  1.0
  B  B18  1  0.545  0.545  0.000  1.0
  B  B19  1  0.211  0.211  0.000  1.0
  B  B20  1  0.877  0.877  0.000  1.0
[/CIF]
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