The material structure described by HfZr(CoSb)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. Hf(1) is bonded in a body-centered cubic geometry to one Co(1), three equivalent Co(2), one Sb(2), and three equivalent Sb(1) atoms. Zr(1) is bonded in a body-centered cubic geometry to one Co(2), three equivalent Co(1), one Sb(1), and three equivalent Sb(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one Hf(1) and three equivalent Zr(1) atoms to form distorted CoHfZr3 tetrahedra that share corners with four equivalent Sb(2)HfZr3 tetrahedra, corners with six equivalent Co(2)Hf3Zr tetrahedra, corners with six equivalent Co(1)HfZr3 tetrahedra, edges with three equivalent Sb(1)Hf3Zr tetrahedra, and edges with three equivalent Sb(2)HfZr3 tetrahedra. In the second Co site, Co(2) is bonded to three equivalent Hf(1) and one Zr(1) atom to form distorted CoHf3Zr tetrahedra that share corners with four equivalent Sb(1)Hf3Zr tetrahedra, corners with six equivalent Co(2)Hf3Zr tetrahedra, corners with six equivalent Co(1)HfZr3 tetrahedra, edges with three equivalent Sb(1)Hf3Zr tetrahedra, and edges with three equivalent Sb(2)HfZr3 tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to three equivalent Hf(1) and one Zr(1) atom to form distorted SbHf3Zr tetrahedra that share corners with four equivalent Co(2)Hf3Zr tetrahedra, corners with six equivalent Sb(1)Hf3Zr tetrahedra, corners with six equivalent Sb(2)HfZr3 tetrahedra, edges with three equivalent Co(2)Hf3Zr tetrahedra, and edges with three equivalent Co(1)HfZr3 tetrahedra. In the second Sb site, Sb(2) is bonded to one Hf(1) and three equivalent Zr(1) atoms to form distorted SbHfZr3 tetrahedra that share corners with four equivalent Co(1)HfZr3 tetrahedra, corners with six equivalent Sb(1)Hf3Zr tetrahedra, corners with six equivalent Sb(2)HfZr3 tetrahedra, edges with three equivalent Co(2)Hf3Zr tetrahedra, and edges with three equivalent Co(1)HfZr3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfZr(CoSb)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.895
_cell_length_b   7.895
_cell_length_c   7.895
_cell_angle_alpha   33.769
_cell_angle_beta   33.769
_cell_angle_gamma   33.769
_symmetry_Int_Tables_number   1
_cell_volume   135.482
_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  0.626  0.626  0.626  1.0
  Zr  Zr1  1  0.124  0.124  0.124  1.0
  Co  Co2  1  0.750  0.750  0.750  1.0
  Co  Co3  1  0.251  0.251  0.251  1.0
  Sb  Sb4  1  0.998  0.998  0.998  1.0
  Sb  Sb5  1  0.501  0.501  0.501  1.0
[/CIF]
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The material structure described by HfZr(CoSb)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. Hf(1) is bonded in a body-centered cubic geometry to one Co(1), three equivalent Co(2), one Sb(2), and three equivalent Sb(1) atoms. Zr(1) is bonded in a body-centered cubic geometry to one Co(2), three equivalent Co(1), one Sb(1), and three equivalent Sb(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one Hf(1) and three equivalent Zr(1) atoms to form distorted CoHfZr3 tetrahedra that share corners with four equivalent Sb(2)HfZr3 tetrahedra, corners with six equivalent Co(2)Hf3Zr tetrahedra, corners with six equivalent Co(1)HfZr3 tetrahedra, edges with three equivalent Sb(1)Hf3Zr tetrahedra, and edges with three equivalent Sb(2)HfZr3 tetrahedra. In the second Co site, Co(2) is bonded to three equivalent Hf(1) and one Zr(1) atom to form distorted CoHf3Zr tetrahedra that share corners with four equivalent Sb(1)Hf3Zr tetrahedra, corners with six equivalent Co(2)Hf3Zr tetrahedra, corners with six equivalent Co(1)HfZr3 tetrahedra, edges with three equivalent Sb(1)Hf3Zr tetrahedra, and edges with three equivalent Sb(2)HfZr3 tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to three equivalent Hf(1) and one Zr(1) atom to form distorted SbHf3Zr tetrahedra that share corners with four equivalent Co(2)Hf3Zr tetrahedra, corners with six equivalent Sb(1)Hf3Zr tetrahedra, corners with six equivalent Sb(2)HfZr3 tetrahedra, edges with three equivalent Co(2)Hf3Zr tetrahedra, and edges with three equivalent Co(1)HfZr3 tetrahedra. In the second Sb site, Sb(2) is bonded to one Hf(1) and three equivalent Zr(1) atoms to form distorted SbHfZr3 tetrahedra that share corners with four equivalent Co(1)HfZr3 tetrahedra, corners with six equivalent Sb(1)Hf3Zr tetrahedra, corners with six equivalent Sb(2)HfZr3 tetrahedra, edges with three equivalent Co(2)Hf3Zr tetrahedra, and edges with three equivalent Co(1)HfZr3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfZr(CoSb)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.895
_cell_length_b   7.895
_cell_length_c   7.895
_cell_angle_alpha   33.769
_cell_angle_beta   33.769
_cell_angle_gamma   33.769
_symmetry_Int_Tables_number   1
_cell_volume   135.482
_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  0.626  0.626  0.626  1.0
  Zr  Zr1  1  0.124  0.124  0.124  1.0
  Co  Co2  1  0.750  0.750  0.750  1.0
  Co  Co3  1  0.251  0.251  0.251  1.0
  Sb  Sb4  1  0.998  0.998  0.998  1.0
  Sb  Sb5  1  0.501  0.501  0.501  1.0
[/CIF]
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