The compound described by V4ZnO6 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Zn(1)O6 pentagonal pyramids, edges with five equivalent V(1)O6 octahedra, and edges with five equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second V site, V(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with four equivalent Zn(1)O6 pentagonal pyramids, edges with two equivalent V(2)O6 octahedra, edges with five equivalent V(1)O6 octahedra, and  an edgeedge with one Zn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 0-63°. Zn(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form distorted ZnO6 pentagonal pyramids that share corners with four equivalent V(1)O6 octahedra, corners with eight equivalent V(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and faces with two equivalent Zn(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 26-75°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent V(2) and four equivalent V(1) atoms to form OV6 octahedra that share corners with four equivalent O(3)V5 square pyramids, corners with two equivalent O(4)V2Zn2 tetrahedra, edges with two equivalent O(1)V6 octahedra, edges with six equivalent O(3)V5 square pyramids, and edges with four equivalent O(2)V3Zn2 trigonal bipyramids. In the second O site, O(2) is bonded to one V(1), two equivalent V(2), and two equivalent Zn(1) atoms to form distorted OV3Zn2 trigonal bipyramids that share corners with five equivalent O(3)V5 square pyramids, corners with four equivalent O(4)V2Zn2 tetrahedra, corners with two equivalent O(2)V3Zn2 trigonal bipyramids, edges with two equivalent O(1)V6 octahedra,  an edgeedge with one O(3)V5 square pyramid,  an edgeedge with one O(4)V2Zn2 tetrahedra, and edges with three equivalent O(2)V3Zn2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent V(2) and three equivalent V(1) atoms to form OV5 square pyramids that share corners with two equivalent O(1)V6 octahedra, corners with two equivalent O(4)V2Zn2 tetrahedra, corners with five equivalent O(2)V3Zn2 trigonal bipyramids, edges with three equivalent O(1)V6 octahedra, edges with four equivalent O(3)V5 square pyramids, and  an edgeedge with one O(2)V3Zn2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. In the fourth O site, O(4) is bonded to two equivalent V(2) and two equivalent Zn(1) atoms to form OV2Zn2 tetrahedra that share corners with two equivalent O(1)V6 octahedra, corners with four equivalent O(3)V5 square pyramids, corners with two equivalent O(4)V2Zn2 tetrahedra, corners with eight equivalent O(2)V3Zn2 trigonal bipyramids, and edges with two equivalent O(2)V3Zn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. is represented by the CIF card [CIF]
data_V4ZnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.273
_cell_length_b   5.273
_cell_length_c   15.734
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.459
_symmetry_Int_Tables_number   1
_cell_volume   235.345
_cell_formula_units_Z   2
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
  V  V0  1  0.135  0.865  0.047  1.0
  V  V1  1  0.603  0.397  0.638  1.0
  V  V2  1  0.865  0.135  0.953  1.0
  V  V3  1  0.397  0.603  0.362  1.0
  V  V4  1  0.135  0.865  0.453  1.0
  V  V5  1  0.865  0.135  0.547  1.0
  V  V6  1  0.397  0.603  0.138  1.0
  V  V7  1  0.603  0.397  0.862  1.0
  Zn  Zn8  1  0.349  0.651  0.750  1.0
  Zn  Zn9  1  0.651  0.349  0.250  1.0
  O  O10  1  0.500  0.500  0.500  1.0
  O  O11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.966  0.034  0.838  1.0
  O  O13  1  0.034  0.966  0.162  1.0
  O  O14  1  0.034  0.966  0.338  1.0
  O  O15  1  0.966  0.034  0.662  1.0
  O  O16  1  0.223  0.777  0.921  1.0
  O  O17  1  0.777  0.223  0.079  1.0
  O  O18  1  0.777  0.223  0.421  1.0
  O  O19  1  0.223  0.777  0.579  1.0
  O  O20  1  0.710  0.290  0.750  1.0
  O  O21  1  0.290  0.710  0.250  1.0
[/CIF]
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The compound described by V4ZnO6 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Zn(1)O6 pentagonal pyramids, edges with five equivalent V(1)O6 octahedra, and edges with five equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second V site, V(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with four equivalent Zn(1)O6 pentagonal pyramids, edges with two equivalent V(2)O6 octahedra, edges with five equivalent V(1)O6 octahedra, and  an edgeedge with one Zn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 0-63°. Zn(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form distorted ZnO6 pentagonal pyramids that share corners with four equivalent V(1)O6 octahedra, corners with eight equivalent V(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and faces with two equivalent Zn(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 26-75°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent V(2) and four equivalent V(1) atoms to form OV6 octahedra that share corners with four equivalent O(3)V5 square pyramids, corners with two equivalent O(4)V2Zn2 tetrahedra, edges with two equivalent O(1)V6 octahedra, edges with six equivalent O(3)V5 square pyramids, and edges with four equivalent O(2)V3Zn2 trigonal bipyramids. In the second O site, O(2) is bonded to one V(1), two equivalent V(2), and two equivalent Zn(1) atoms to form distorted OV3Zn2 trigonal bipyramids that share corners with five equivalent O(3)V5 square pyramids, corners with four equivalent O(4)V2Zn2 tetrahedra, corners with two equivalent O(2)V3Zn2 trigonal bipyramids, edges with two equivalent O(1)V6 octahedra,  an edgeedge with one O(3)V5 square pyramid,  an edgeedge with one O(4)V2Zn2 tetrahedra, and edges with three equivalent O(2)V3Zn2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent V(2) and three equivalent V(1) atoms to form OV5 square pyramids that share corners with two equivalent O(1)V6 octahedra, corners with two equivalent O(4)V2Zn2 tetrahedra, corners with five equivalent O(2)V3Zn2 trigonal bipyramids, edges with three equivalent O(1)V6 octahedra, edges with four equivalent O(3)V5 square pyramids, and  an edgeedge with one O(2)V3Zn2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. In the fourth O site, O(4) is bonded to two equivalent V(2) and two equivalent Zn(1) atoms to form OV2Zn2 tetrahedra that share corners with two equivalent O(1)V6 octahedra, corners with four equivalent O(3)V5 square pyramids, corners with two equivalent O(4)V2Zn2 tetrahedra, corners with eight equivalent O(2)V3Zn2 trigonal bipyramids, and edges with two equivalent O(2)V3Zn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. is represented by the CIF card [CIF]
data_V4ZnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.273
_cell_length_b   5.273
_cell_length_c   15.734
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.459
_symmetry_Int_Tables_number   1
_cell_volume   235.345
_cell_formula_units_Z   2
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
  V  V0  1  0.135  0.865  0.047  1.0
  V  V1  1  0.603  0.397  0.638  1.0
  V  V2  1  0.865  0.135  0.953  1.0
  V  V3  1  0.397  0.603  0.362  1.0
  V  V4  1  0.135  0.865  0.453  1.0
  V  V5  1  0.865  0.135  0.547  1.0
  V  V6  1  0.397  0.603  0.138  1.0
  V  V7  1  0.603  0.397  0.862  1.0
  Zn  Zn8  1  0.349  0.651  0.750  1.0
  Zn  Zn9  1  0.651  0.349  0.250  1.0
  O  O10  1  0.500  0.500  0.500  1.0
  O  O11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.966  0.034  0.838  1.0
  O  O13  1  0.034  0.966  0.162  1.0
  O  O14  1  0.034  0.966  0.338  1.0
  O  O15  1  0.966  0.034  0.662  1.0
  O  O16  1  0.223  0.777  0.921  1.0
  O  O17  1  0.777  0.223  0.079  1.0
  O  O18  1  0.777  0.223  0.421  1.0
  O  O19  1  0.223  0.777  0.579  1.0
  O  O20  1  0.710  0.290  0.750  1.0
  O  O21  1  0.290  0.710  0.250  1.0
[/CIF]
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