The material described by Zr2Cu3Sb crystallizes in the tetragonal P4/mmm space group. Zr(1) is bonded to four equivalent Zr(1), one Cu(1), and one Cu(2) atom to form distorted ZrZr4Cu2 octahedra that share  a cornercorner with one Sb(1)Cu2Sb4 octahedra, corners with five equivalent Zr(1)Zr4Cu2 octahedra, edges with four equivalent Zr(1)Zr4Cu2 octahedra, edges with four equivalent Cu(2)Zr2Cu4 octahedra, and edges with four equivalent Cu(1)ZrCu4Sb octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Zr(1), four equivalent Cu(1), and one Sb(1) atom to form distorted CuZrCu4Sb octahedra that share  a cornercorner with one Cu(2)Zr2Cu4 octahedra, corners with five equivalent Cu(1)ZrCu4Sb octahedra, edges with four equivalent Zr(1)Zr4Cu2 octahedra, edges with four equivalent Cu(1)ZrCu4Sb octahedra, and edges with four equivalent Sb(1)Cu2Sb4 octahedra. The corner-sharing octahedra are not tilted. In the second Cu site, Cu(2) is bonded to two equivalent Zr(1) and four equivalent Cu(2) atoms to form distorted CuZr2Cu4 octahedra that share corners with two equivalent Cu(1)ZrCu4Sb octahedra, corners with four equivalent Cu(2)Zr2Cu4 octahedra, edges with four equivalent Cu(2)Zr2Cu4 octahedra, and edges with eight equivalent Zr(1)Zr4Cu2 octahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded to two equivalent Cu(1) and four equivalent Sb(1) atoms to form SbCu2Sb4 octahedra that share corners with two equivalent Zr(1)Zr4Cu2 octahedra, corners with four equivalent Sb(1)Cu2Sb4 octahedra, edges with four equivalent Sb(1)Cu2Sb4 octahedra, and edges with eight equivalent Cu(1)ZrCu4Sb octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Zr2Cu3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.795
_cell_length_b   2.795
_cell_length_c   16.112
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   125.895
_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  0.172  1.0
  Zr  Zr1  1  0.500  0.500  0.828  1.0
  Cu  Cu2  1  0.500  0.500  0.665  1.0
  Cu  Cu3  1  0.500  0.500  0.335  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  Sb  Sb5  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by Zr2Cu3Sb crystallizes in the tetragonal P4/mmm space group. Zr(1) is bonded to four equivalent Zr(1), one Cu(1), and one Cu(2) atom to form distorted ZrZr4Cu2 octahedra that share  a cornercorner with one Sb(1)Cu2Sb4 octahedra, corners with five equivalent Zr(1)Zr4Cu2 octahedra, edges with four equivalent Zr(1)Zr4Cu2 octahedra, edges with four equivalent Cu(2)Zr2Cu4 octahedra, and edges with four equivalent Cu(1)ZrCu4Sb octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Zr(1), four equivalent Cu(1), and one Sb(1) atom to form distorted CuZrCu4Sb octahedra that share  a cornercorner with one Cu(2)Zr2Cu4 octahedra, corners with five equivalent Cu(1)ZrCu4Sb octahedra, edges with four equivalent Zr(1)Zr4Cu2 octahedra, edges with four equivalent Cu(1)ZrCu4Sb octahedra, and edges with four equivalent Sb(1)Cu2Sb4 octahedra. The corner-sharing octahedra are not tilted. In the second Cu site, Cu(2) is bonded to two equivalent Zr(1) and four equivalent Cu(2) atoms to form distorted CuZr2Cu4 octahedra that share corners with two equivalent Cu(1)ZrCu4Sb octahedra, corners with four equivalent Cu(2)Zr2Cu4 octahedra, edges with four equivalent Cu(2)Zr2Cu4 octahedra, and edges with eight equivalent Zr(1)Zr4Cu2 octahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded to two equivalent Cu(1) and four equivalent Sb(1) atoms to form SbCu2Sb4 octahedra that share corners with two equivalent Zr(1)Zr4Cu2 octahedra, corners with four equivalent Sb(1)Cu2Sb4 octahedra, edges with four equivalent Sb(1)Cu2Sb4 octahedra, and edges with eight equivalent Cu(1)ZrCu4Sb octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Zr2Cu3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.795
_cell_length_b   2.795
_cell_length_c   16.112
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   125.895
_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  0.172  1.0
  Zr  Zr1  1  0.500  0.500  0.828  1.0
  Cu  Cu2  1  0.500  0.500  0.665  1.0
  Cu  Cu3  1  0.500  0.500  0.335  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  Sb  Sb5  1  0.500  0.500  0.500  1.0
[/CIF]
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