The material structure described by CaV2O5 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. V(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), and three equivalent O(2) atoms. 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 OCa2V2 tetrahedra that share corners with two equivalent O(1)Ca2V2 tetrahedra, corners with two equivalent O(2)CaV3 trigonal pyramids, and edges with four equivalent O(2)CaV3 trigonal pyramids. In the second O site, O(2) is bonded to one Ca(1) and three equivalent V(1) atoms to form distorted OCaV3 trigonal pyramids that share  a cornercorner with one O(1)Ca2V2 tetrahedra, corners with three equivalent O(2)CaV3 trigonal pyramids, edges with two equivalent O(1)Ca2V2 tetrahedra, and edges with two equivalent O(2)CaV3 trigonal pyramids. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one 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   3.818
_cell_length_b   5.899
_cell_length_c   11.324
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.880
_symmetry_Int_Tables_number   1
_cell_volume   241.310
_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  0.897  0.793  0.750  1.0
  Ca  Ca1  1  0.103  0.207  0.250  1.0
  V  V2  1  0.202  0.405  0.596  1.0
  V  V3  1  0.798  0.595  0.404  1.0
  V  V4  1  0.798  0.595  0.096  1.0
  V  V5  1  0.202  0.405  0.904  1.0
  O  O6  1  0.712  0.423  0.250  1.0
  O  O7  1  0.288  0.577  0.750  1.0
  O  O8  1  0.241  0.481  0.075  1.0
  O  O9  1  0.759  0.519  0.925  1.0
  O  O10  1  0.759  0.519  0.575  1.0
  O  O11  1  0.241  0.481  0.425  1.0
  O  O12  1  0.056  0.111  0.620  1.0
  O  O13  1  0.944  0.889  0.380  1.0
  O  O14  1  0.056  0.111  0.880  1.0
  O  O15  1  0.944  0.889  0.120  1.0
[/CIF]
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The material structure described by CaV2O5 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. V(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), and three equivalent O(2) atoms. 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 OCa2V2 tetrahedra that share corners with two equivalent O(1)Ca2V2 tetrahedra, corners with two equivalent O(2)CaV3 trigonal pyramids, and edges with four equivalent O(2)CaV3 trigonal pyramids. In the second O site, O(2) is bonded to one Ca(1) and three equivalent V(1) atoms to form distorted OCaV3 trigonal pyramids that share  a cornercorner with one O(1)Ca2V2 tetrahedra, corners with three equivalent O(2)CaV3 trigonal pyramids, edges with two equivalent O(1)Ca2V2 tetrahedra, and edges with two equivalent O(2)CaV3 trigonal pyramids. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one 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   3.818
_cell_length_b   5.899
_cell_length_c   11.324
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.880
_symmetry_Int_Tables_number   1
_cell_volume   241.310
_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  0.897  0.793  0.750  1.0
  Ca  Ca1  1  0.103  0.207  0.250  1.0
  V  V2  1  0.202  0.405  0.596  1.0
  V  V3  1  0.798  0.595  0.404  1.0
  V  V4  1  0.798  0.595  0.096  1.0
  V  V5  1  0.202  0.405  0.904  1.0
  O  O6  1  0.712  0.423  0.250  1.0
  O  O7  1  0.288  0.577  0.750  1.0
  O  O8  1  0.241  0.481  0.075  1.0
  O  O9  1  0.759  0.519  0.925  1.0
  O  O10  1  0.759  0.519  0.575  1.0
  O  O11  1  0.241  0.481  0.425  1.0
  O  O12  1  0.056  0.111  0.620  1.0
  O  O13  1  0.944  0.889  0.380  1.0
  O  O14  1  0.056  0.111  0.880  1.0
  O  O15  1  0.944  0.889  0.120  1.0
[/CIF]
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