The compound described by V3Zn2O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing VO6 octahedra. In the second V site, V(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing VO6 octahedra. Zn(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one Zn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(2) and two equivalent V(1) atoms. In the third O site, O(3) is bonded to one V(1), one V(2), and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OV2Zn2 trigonal pyramids. is represented by the CIF card [CIF]
data_V3Zn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.996
_cell_length_b   5.837
_cell_length_c   5.837
_cell_angle_alpha   61.261
_cell_angle_beta   100.709
_cell_angle_gamma   100.709
_symmetry_Int_Tables_number   1
_cell_volume   145.731
_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
  V  V0  1  0.000  0.263  0.737  1.0
  V  V1  1  0.500  0.000  1.000  1.0
  V  V2  1  1.000  0.737  0.263  1.0
  Zn  Zn3  1  0.596  0.710  0.710  1.0
  Zn  Zn4  1  0.404  0.290  0.290  1.0
  O  O5  1  0.113  0.396  0.396  1.0
  O  O6  1  0.887  0.604  0.604  1.0
  O  O7  1  0.142  0.900  0.901  1.0
  O  O8  1  0.858  0.099  0.100  1.0
  O  O9  1  0.358  0.346  0.892  1.0
  O  O10  1  0.358  0.892  0.346  1.0
  O  O11  1  0.642  0.108  0.654  1.0
  O  O12  1  0.642  0.654  0.108  1.0
[/CIF]
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The compound described by V3Zn2O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing VO6 octahedra. In the second V site, V(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing VO6 octahedra. Zn(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one Zn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(2) and two equivalent V(1) atoms. In the third O site, O(3) is bonded to one V(1), one V(2), and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OV2Zn2 trigonal pyramids. is represented by the CIF card [CIF]
data_V3Zn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.996
_cell_length_b   5.837
_cell_length_c   5.837
_cell_angle_alpha   61.261
_cell_angle_beta   100.709
_cell_angle_gamma   100.709
_symmetry_Int_Tables_number   1
_cell_volume   145.731
_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
  V  V0  1  0.000  0.263  0.737  1.0
  V  V1  1  0.500  0.000  1.000  1.0
  V  V2  1  1.000  0.737  0.263  1.0
  Zn  Zn3  1  0.596  0.710  0.710  1.0
  Zn  Zn4  1  0.404  0.290  0.290  1.0
  O  O5  1  0.113  0.396  0.396  1.0
  O  O6  1  0.887  0.604  0.604  1.0
  O  O7  1  0.142  0.900  0.901  1.0
  O  O8  1  0.858  0.099  0.100  1.0
  O  O9  1  0.358  0.346  0.892  1.0
  O  O10  1  0.358  0.892  0.346  1.0
  O  O11  1  0.642  0.108  0.654  1.0
  O  O12  1  0.642  0.654  0.108  1.0
[/CIF]
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