The material structure described by Zr2CuSb3 crystallizes in the tetragonal P-4m2 space group. Zr(1) is bonded in a 9-coordinate geometry to two equivalent Cu(1), two equivalent Sb(1), and five equivalent Sb(2) atoms. Cu(1) is bonded to four equivalent Zr(1) and four equivalent Sb(1) atoms to form distorted CuZr4Sb4 hexagonal bipyramids that share corners with four equivalent Cu(1)Zr4Sb4 hexagonal bipyramids, edges with four equivalent Sb(1)Zr4Cu4 hexagonal bipyramids, and faces with four equivalent Cu(1)Zr4Sb4 hexagonal bipyramids. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to four equivalent Zr(1) and four equivalent Cu(1) atoms to form distorted SbZr4Cu4 hexagonal bipyramids that share corners with four equivalent Sb(1)Zr4Cu4 hexagonal bipyramids, edges with four equivalent Cu(1)Zr4Sb4 hexagonal bipyramids, and faces with four equivalent Sb(1)Zr4Cu4 hexagonal bipyramids. In the second Sb site, Sb(2) is bonded in a 5-coordinate geometry to five equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Zr2CuSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.934
_cell_length_b   3.934
_cell_length_c   8.668
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   134.170
_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  0.000  0.500  0.738  1.0
  Zr  Zr1  1  0.500  0.000  0.262  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Sb  Sb3  1  0.500  0.500  0.000  1.0
  Sb  Sb4  1  0.000  0.500  0.379  1.0
  Sb  Sb5  1  0.500  0.000  0.621  1.0
[/CIF]
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The material structure described by Zr2CuSb3 crystallizes in the tetragonal P-4m2 space group. Zr(1) is bonded in a 9-coordinate geometry to two equivalent Cu(1), two equivalent Sb(1), and five equivalent Sb(2) atoms. Cu(1) is bonded to four equivalent Zr(1) and four equivalent Sb(1) atoms to form distorted CuZr4Sb4 hexagonal bipyramids that share corners with four equivalent Cu(1)Zr4Sb4 hexagonal bipyramids, edges with four equivalent Sb(1)Zr4Cu4 hexagonal bipyramids, and faces with four equivalent Cu(1)Zr4Sb4 hexagonal bipyramids. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to four equivalent Zr(1) and four equivalent Cu(1) atoms to form distorted SbZr4Cu4 hexagonal bipyramids that share corners with four equivalent Sb(1)Zr4Cu4 hexagonal bipyramids, edges with four equivalent Cu(1)Zr4Sb4 hexagonal bipyramids, and faces with four equivalent Sb(1)Zr4Cu4 hexagonal bipyramids. In the second Sb site, Sb(2) is bonded in a 5-coordinate geometry to five equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Zr2CuSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.934
_cell_length_b   3.934
_cell_length_c   8.668
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   134.170
_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  0.000  0.500  0.738  1.0
  Zr  Zr1  1  0.500  0.000  0.262  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Sb  Sb3  1  0.500  0.500  0.000  1.0
  Sb  Sb4  1  0.000  0.500  0.379  1.0
  Sb  Sb5  1  0.500  0.000  0.621  1.0
[/CIF]
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