The material structure described by ZrBCu is half-Heusler structured and crystallizes in the cubic F-43m space group. Zr(1) is bonded to six equivalent Cu(1) and four equivalent B(1) atoms to form a mixture of distorted face and corner-sharing ZrCu6B4 tetrahedra. Cu(1) is bonded in a 10-coordinate geometry to six equivalent Zr(1) and four equivalent B(1) atoms. B(1) is bonded in a body-centered cubic geometry to four equivalent Zr(1) and four equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrCuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.914
_cell_length_b   3.914
_cell_length_c   3.914
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   42.383
_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
  Zr  Zr0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  B  B2  1  0.750  0.750  0.750  1.0
[/CIF]
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The material structure described by ZrBCu is half-Heusler structured and crystallizes in the cubic F-43m space group. Zr(1) is bonded to six equivalent Cu(1) and four equivalent B(1) atoms to form a mixture of distorted face and corner-sharing ZrCu6B4 tetrahedra. Cu(1) is bonded in a 10-coordinate geometry to six equivalent Zr(1) and four equivalent B(1) atoms. B(1) is bonded in a body-centered cubic geometry to four equivalent Zr(1) and four equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrCuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.914
_cell_length_b   3.914
_cell_length_c   3.914
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   42.383
_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
  Zr  Zr0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  B  B2  1  0.750  0.750  0.750  1.0
[/CIF]
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