The compound described by Ca2V2O5 crystallizes in the orthorhombic Pbam 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), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing VO5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent V(1) atoms to form distorted OCa4V2 octahedra that share corners with eight equivalent O(3)Ca4V2 octahedra, corners with eight equivalent O(2)Ca2V2 tetrahedra, edges with two equivalent O(1)Ca4V2 octahedra, edges with two equivalent O(2)Ca2V2 tetrahedra, and faces with four equivalent O(3)Ca4V2 octahedra. The corner-sharing octahedral tilt angles range from 61-66°. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent V(1) atoms to form distorted OCa2V2 tetrahedra that share corners with four equivalent O(1)Ca4V2 octahedra, corners with four equivalent O(3)Ca4V2 octahedra, corners with four equivalent O(2)Ca2V2 tetrahedra,  an edgeedge with one O(1)Ca4V2 octahedra, and edges with four equivalent O(3)Ca4V2 octahedra. The corner-sharing octahedral tilt angles range from 10-78°. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent V(1) atoms to form distorted OCa4V2 octahedra that share corners with four equivalent O(1)Ca4V2 octahedra, corners with six equivalent O(3)Ca4V2 octahedra, corners with four equivalent O(2)Ca2V2 tetrahedra, edges with four equivalent O(3)Ca4V2 octahedra, edges with four equivalent O(2)Ca2V2 tetrahedra, and faces with two equivalent O(1)Ca4V2 octahedra. The corner-sharing octahedral tilt angles range from 8-66°. is represented by the CIF file [CIF]
data_Ca2V2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.972
_cell_length_b   5.526
_cell_length_c   10.269
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   225.375
_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  0.500  0.709  0.375  1.0
  Ca  Ca1  1  0.500  0.291  0.625  1.0
  Ca  Ca2  1  0.500  0.209  0.125  1.0
  Ca  Ca3  1  0.500  0.791  0.875  1.0
  V  V4  1  0.000  0.725  0.127  1.0
  V  V5  1  0.000  0.275  0.873  1.0
  V  V6  1  0.000  0.775  0.627  1.0
  V  V7  1  0.000  0.225  0.373  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.000  0.603  0.799  1.0
  O  O10  1  0.000  0.103  0.701  1.0
  O  O11  1  0.000  0.897  0.299  1.0
  O  O12  1  0.500  0.788  0.607  1.0
  O  O13  1  0.500  0.212  0.393  1.0
  O  O14  1  0.000  0.397  0.201  1.0
  O  O15  1  0.500  0.712  0.107  1.0
  O  O16  1  0.000  0.500  0.500  1.0
  O  O17  1  0.500  0.288  0.893  1.0
[/CIF]
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The compound described by Ca2V2O5 crystallizes in the orthorhombic Pbam 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), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing VO5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent V(1) atoms to form distorted OCa4V2 octahedra that share corners with eight equivalent O(3)Ca4V2 octahedra, corners with eight equivalent O(2)Ca2V2 tetrahedra, edges with two equivalent O(1)Ca4V2 octahedra, edges with two equivalent O(2)Ca2V2 tetrahedra, and faces with four equivalent O(3)Ca4V2 octahedra. The corner-sharing octahedral tilt angles range from 61-66°. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent V(1) atoms to form distorted OCa2V2 tetrahedra that share corners with four equivalent O(1)Ca4V2 octahedra, corners with four equivalent O(3)Ca4V2 octahedra, corners with four equivalent O(2)Ca2V2 tetrahedra,  an edgeedge with one O(1)Ca4V2 octahedra, and edges with four equivalent O(3)Ca4V2 octahedra. The corner-sharing octahedral tilt angles range from 10-78°. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent V(1) atoms to form distorted OCa4V2 octahedra that share corners with four equivalent O(1)Ca4V2 octahedra, corners with six equivalent O(3)Ca4V2 octahedra, corners with four equivalent O(2)Ca2V2 tetrahedra, edges with four equivalent O(3)Ca4V2 octahedra, edges with four equivalent O(2)Ca2V2 tetrahedra, and faces with two equivalent O(1)Ca4V2 octahedra. The corner-sharing octahedral tilt angles range from 8-66°. is represented by the CIF file [CIF]
data_Ca2V2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.972
_cell_length_b   5.526
_cell_length_c   10.269
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   225.375
_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  0.500  0.709  0.375  1.0
  Ca  Ca1  1  0.500  0.291  0.625  1.0
  Ca  Ca2  1  0.500  0.209  0.125  1.0
  Ca  Ca3  1  0.500  0.791  0.875  1.0
  V  V4  1  0.000  0.725  0.127  1.0
  V  V5  1  0.000  0.275  0.873  1.0
  V  V6  1  0.000  0.775  0.627  1.0
  V  V7  1  0.000  0.225  0.373  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.000  0.603  0.799  1.0
  O  O10  1  0.000  0.103  0.701  1.0
  O  O11  1  0.000  0.897  0.299  1.0
  O  O12  1  0.500  0.788  0.607  1.0
  O  O13  1  0.500  0.212  0.393  1.0
  O  O14  1  0.000  0.397  0.201  1.0
  O  O15  1  0.500  0.712  0.107  1.0
  O  O16  1  0.000  0.500  0.500  1.0
  O  O17  1  0.500  0.288  0.893  1.0
[/CIF]
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