The structure described by CaV2O5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. V(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent V(1) atoms to form corner-sharing OCa2V2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one V(1) atom. is represented by the CIF file [CIF]
data_CaV2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.573
_cell_length_b   4.958
_cell_length_c   11.333
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.748
_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
  Ca  Ca0  1  0.750  0.850  0.250  1.0
  Ca  Ca1  1  0.250  0.150  0.750  1.0
  V  V2  1  0.250  0.388  0.097  1.0
  V  V3  1  0.750  0.612  0.903  1.0
  V  V4  1  0.750  0.612  0.597  1.0
  V  V5  1  0.250  0.388  0.403  1.0
  O  O6  1  0.750  0.451  0.750  1.0
  O  O7  1  0.250  0.549  0.250  1.0
  O  O8  1  0.750  0.533  0.074  1.0
  O  O9  1  0.250  0.467  0.926  1.0
  O  O10  1  0.750  0.533  0.426  1.0
  O  O11  1  0.250  0.467  0.574  1.0
  O  O12  1  0.250  0.058  0.376  1.0
  O  O13  1  0.750  0.942  0.624  1.0
  O  O14  1  0.750  0.942  0.876  1.0
  O  O15  1  0.250  0.058  0.124  1.0
[/CIF]
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The structure described by CaV2O5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. V(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent V(1) atoms to form corner-sharing OCa2V2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one V(1) atom. is represented by the CIF file [CIF]
data_CaV2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.573
_cell_length_b   4.958
_cell_length_c   11.333
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.748
_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
  Ca  Ca0  1  0.750  0.850  0.250  1.0
  Ca  Ca1  1  0.250  0.150  0.750  1.0
  V  V2  1  0.250  0.388  0.097  1.0
  V  V3  1  0.750  0.612  0.903  1.0
  V  V4  1  0.750  0.612  0.597  1.0
  V  V5  1  0.250  0.388  0.403  1.0
  O  O6  1  0.750  0.451  0.750  1.0
  O  O7  1  0.250  0.549  0.250  1.0
  O  O8  1  0.750  0.533  0.074  1.0
  O  O9  1  0.250  0.467  0.926  1.0
  O  O10  1  0.750  0.533  0.426  1.0
  O  O11  1  0.250  0.467  0.574  1.0
  O  O12  1  0.250  0.058  0.376  1.0
  O  O13  1  0.750  0.942  0.624  1.0
  O  O14  1  0.750  0.942  0.876  1.0
  O  O15  1  0.250  0.058  0.124  1.0
[/CIF]
.