The compound described by HfCo3B2 crystallizes in the trigonal R-3m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent Hf(2), six equivalent Co(1), and six equivalent Co(2) atoms to form distorted corner-sharing HfHf2Co12 cuboctahedra. In the second Hf site, Hf(2) is bonded in a 20-coordinate geometry to one Hf(1), one Hf(2), three equivalent Co(1), nine equivalent Co(2), and six equivalent B(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 4-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), and four equivalent B(1) atoms. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to one Hf(1), three equivalent Hf(2), and four equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Hf(2), two equivalent Co(1), four equivalent Co(2), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfCo3B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.645
_cell_length_b   5.645
_cell_length_c   5.645
_cell_angle_alpha   94.447
_cell_angle_beta   94.447
_cell_angle_gamma   94.447
_symmetry_Int_Tables_number   1
_cell_volume   178.182
_cell_formula_units_Z   3
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  0.000  0.000  1.0
  Hf  Hf1  1  0.671  0.671  0.671  1.0
  Hf  Hf2  1  0.329  0.329  0.329  1.0
  Co  Co3  1  0.000  0.500  0.000  1.0
  Co  Co4  1  0.500  0.000  0.000  1.0
  Co  Co5  1  0.000  0.000  0.500  1.0
  Co  Co6  1  0.195  0.694  0.694  1.0
  Co  Co7  1  0.694  0.694  0.195  1.0
  Co  Co8  1  0.694  0.195  0.694  1.0
  Co  Co9  1  0.805  0.306  0.306  1.0
  Co  Co10  1  0.306  0.306  0.805  1.0
  Co  Co11  1  0.306  0.805  0.306  1.0
  B  B12  1  0.000  0.376  0.624  1.0
  B  B13  1  0.376  0.624  0.000  1.0
  B  B14  1  0.624  0.000  0.376  1.0
  B  B15  1  1.000  0.624  0.376  1.0
  B  B16  1  0.624  0.376  1.000  1.0
  B  B17  1  0.376  1.000  0.624  1.0
[/CIF]
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The compound described by HfCo3B2 crystallizes in the trigonal R-3m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent Hf(2), six equivalent Co(1), and six equivalent Co(2) atoms to form distorted corner-sharing HfHf2Co12 cuboctahedra. In the second Hf site, Hf(2) is bonded in a 20-coordinate geometry to one Hf(1), one Hf(2), three equivalent Co(1), nine equivalent Co(2), and six equivalent B(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 4-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), and four equivalent B(1) atoms. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to one Hf(1), three equivalent Hf(2), and four equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Hf(2), two equivalent Co(1), four equivalent Co(2), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfCo3B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.645
_cell_length_b   5.645
_cell_length_c   5.645
_cell_angle_alpha   94.447
_cell_angle_beta   94.447
_cell_angle_gamma   94.447
_symmetry_Int_Tables_number   1
_cell_volume   178.182
_cell_formula_units_Z   3
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  0.000  0.000  1.0
  Hf  Hf1  1  0.671  0.671  0.671  1.0
  Hf  Hf2  1  0.329  0.329  0.329  1.0
  Co  Co3  1  0.000  0.500  0.000  1.0
  Co  Co4  1  0.500  0.000  0.000  1.0
  Co  Co5  1  0.000  0.000  0.500  1.0
  Co  Co6  1  0.195  0.694  0.694  1.0
  Co  Co7  1  0.694  0.694  0.195  1.0
  Co  Co8  1  0.694  0.195  0.694  1.0
  Co  Co9  1  0.805  0.306  0.306  1.0
  Co  Co10  1  0.306  0.306  0.805  1.0
  Co  Co11  1  0.306  0.805  0.306  1.0
  B  B12  1  0.000  0.376  0.624  1.0
  B  B13  1  0.376  0.624  0.000  1.0
  B  B14  1  0.624  0.000  0.376  1.0
  B  B15  1  1.000  0.624  0.376  1.0
  B  B16  1  0.624  0.376  1.000  1.0
  B  B17  1  0.376  1.000  0.624  1.0
[/CIF]
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