The material structure described by Zr3V3O crystallizes in the cubic Fd-3m space group. Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1), four equivalent V(2), and two equivalent O(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to six equivalent Zr(1) and six equivalent V(2) atoms to form VZr6V6 cuboctahedra that share edges with six equivalent O(1)Zr6 octahedra and faces with six equivalent V(1)Zr6V6 cuboctahedra. In the second V site, V(2) is bonded in a 12-coordinate geometry to six equivalent Zr(1), three equivalent V(1), and three equivalent V(2) atoms. O(1) is bonded to six equivalent Zr(1) atoms to form OZr6 octahedra that share corners with six equivalent O(1)Zr6 octahedra and edges with six equivalent V(1)Zr6V6 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. is represented by the CIF card [CIF]
data_Zr3V3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.803
_cell_length_b   8.803
_cell_length_c   8.803
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   482.415
_cell_formula_units_Z   4
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  0.938  0.938  0.562  1.0
  Zr  Zr1  1  0.688  0.312  0.312  1.0
  Zr  Zr2  1  0.312  0.688  0.688  1.0
  Zr  Zr3  1  0.688  0.688  0.312  1.0
  Zr  Zr4  1  0.688  0.312  0.688  1.0
  Zr  Zr5  1  0.312  0.688  0.312  1.0
  Zr  Zr6  1  0.562  0.938  0.562  1.0
  Zr  Zr7  1  0.562  0.938  0.938  1.0
  Zr  Zr8  1  0.938  0.562  0.562  1.0
  Zr  Zr9  1  0.938  0.562  0.938  1.0
  Zr  Zr10  1  0.312  0.312  0.688  1.0
  Zr  Zr11  1  0.562  0.562  0.938  1.0
  V  V12  1  0.125  0.625  0.125  1.0
  V  V13  1  0.125  0.125  0.625  1.0
  V  V14  1  0.625  0.125  0.125  1.0
  V  V15  1  0.125  0.125  0.125  1.0
  V  V16  1  0.917  0.250  0.917  1.0
  V  V17  1  0.333  0.333  0.000  1.0
  V  V18  1  0.000  0.333  0.333  1.0
  V  V19  1  0.333  0.333  0.333  1.0
  V  V20  1  0.250  0.917  0.917  1.0
  V  V21  1  0.917  0.917  0.917  1.0
  V  V22  1  0.917  0.917  0.250  1.0
  V  V23  1  0.333  0.000  0.333  1.0
  O  O24  1  0.625  0.125  0.625  1.0
  O  O25  1  0.625  0.625  0.125  1.0
  O  O26  1  0.125  0.625  0.625  1.0
  O  O27  1  0.625  0.625  0.625  1.0
[/CIF]
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The material structure described by Zr3V3O crystallizes in the cubic Fd-3m space group. Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1), four equivalent V(2), and two equivalent O(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to six equivalent Zr(1) and six equivalent V(2) atoms to form VZr6V6 cuboctahedra that share edges with six equivalent O(1)Zr6 octahedra and faces with six equivalent V(1)Zr6V6 cuboctahedra. In the second V site, V(2) is bonded in a 12-coordinate geometry to six equivalent Zr(1), three equivalent V(1), and three equivalent V(2) atoms. O(1) is bonded to six equivalent Zr(1) atoms to form OZr6 octahedra that share corners with six equivalent O(1)Zr6 octahedra and edges with six equivalent V(1)Zr6V6 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. is represented by the CIF card [CIF]
data_Zr3V3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.803
_cell_length_b   8.803
_cell_length_c   8.803
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   482.415
_cell_formula_units_Z   4
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  0.938  0.938  0.562  1.0
  Zr  Zr1  1  0.688  0.312  0.312  1.0
  Zr  Zr2  1  0.312  0.688  0.688  1.0
  Zr  Zr3  1  0.688  0.688  0.312  1.0
  Zr  Zr4  1  0.688  0.312  0.688  1.0
  Zr  Zr5  1  0.312  0.688  0.312  1.0
  Zr  Zr6  1  0.562  0.938  0.562  1.0
  Zr  Zr7  1  0.562  0.938  0.938  1.0
  Zr  Zr8  1  0.938  0.562  0.562  1.0
  Zr  Zr9  1  0.938  0.562  0.938  1.0
  Zr  Zr10  1  0.312  0.312  0.688  1.0
  Zr  Zr11  1  0.562  0.562  0.938  1.0
  V  V12  1  0.125  0.625  0.125  1.0
  V  V13  1  0.125  0.125  0.625  1.0
  V  V14  1  0.625  0.125  0.125  1.0
  V  V15  1  0.125  0.125  0.125  1.0
  V  V16  1  0.917  0.250  0.917  1.0
  V  V17  1  0.333  0.333  0.000  1.0
  V  V18  1  0.000  0.333  0.333  1.0
  V  V19  1  0.333  0.333  0.333  1.0
  V  V20  1  0.250  0.917  0.917  1.0
  V  V21  1  0.917  0.917  0.917  1.0
  V  V22  1  0.917  0.917  0.250  1.0
  V  V23  1  0.333  0.000  0.333  1.0
  O  O24  1  0.625  0.125  0.625  1.0
  O  O25  1  0.625  0.625  0.125  1.0
  O  O26  1  0.125  0.625  0.625  1.0
  O  O27  1  0.625  0.625  0.625  1.0
[/CIF]
.