The compound described by CaV5O7 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(3) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(3), two equivalent O(4), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second V site, V(2) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third V site, V(3) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 1-49°. There are four inequivalent O sites. In the first O site, O(4) is bonded to one Ca(1), one V(2), two equivalent V(1), and two equivalent V(3) atoms to form distorted OCaV5 octahedra that share corners with two equivalent O(4)CaV5 octahedra, corners with two equivalent O(2)V6 octahedra, corners with four equivalent O(3)Ca2V3 square pyramids, edges with two equivalent O(4)CaV5 octahedra, edges with five equivalent O(2)V6 octahedra, edges with three equivalent O(3)Ca2V3 square pyramids, and edges with two equivalent O(1)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(1) is bonded to two equivalent Ca(1) and two equivalent V(3) atoms to form distorted OCa2V2 tetrahedra that share corners with two equivalent O(2)V6 octahedra, corners with eight equivalent O(3)Ca2V3 square pyramids, corners with two equivalent O(1)Ca2V2 tetrahedra, edges with four equivalent O(4)CaV5 octahedra, and edges with two equivalent O(3)Ca2V3 square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(2) is bonded to one V(3), two equivalent V(2), and three equivalent V(1) atoms to form OV6 octahedra that share corners with two equivalent O(4)CaV5 octahedra, corners with two equivalent O(2)V6 octahedra,  a cornercorner with one O(3)Ca2V3 square pyramid,  a cornercorner with one O(1)Ca2V2 tetrahedra, edges with five equivalent O(4)CaV5 octahedra, edges with five equivalent O(2)V6 octahedra, and edges with two equivalent O(3)Ca2V3 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(3) is bonded to two equivalent Ca(1), one V(1), and two equivalent V(3) atoms to form distorted OCa2V3 square pyramids that share  a cornercorner with one O(2)V6 octahedra, corners with four equivalent O(4)CaV5 octahedra, corners with two equivalent O(3)Ca2V3 square pyramids, corners with four equivalent O(1)Ca2V2 tetrahedra, edges with two equivalent O(2)V6 octahedra, edges with three equivalent O(4)CaV5 octahedra, edges with three equivalent O(3)Ca2V3 square pyramids, and  an edgeedge with one O(1)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles range from 8-42°. is represented by the CIF file [CIF]
data_CaV5O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.124
_cell_length_b   5.256
_cell_length_c   18.148
_cell_angle_alpha   89.992
_cell_angle_beta   90.000
_cell_angle_gamma   107.292
_symmetry_Int_Tables_number   1
_cell_volume   284.486
_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  0.790  0.581  0.750  1.0
  Ca  Ca1  1  0.210  0.419  0.250  1.0
  V  V2  1  0.278  0.556  0.574  1.0
  V  V3  1  0.722  0.444  0.426  1.0
  V  V4  1  0.722  0.444  0.074  1.0
  V  V5  1  0.278  0.556  0.926  1.0
  V  V6  1  0.000  0.000  0.500  1.0
  V  V7  1  0.000  0.000  1.000  1.0
  V  V8  1  0.458  0.916  0.151  1.0
  V  V9  1  0.542  0.084  0.849  1.0
  V  V10  1  0.542  0.084  0.651  1.0
  V  V11  1  0.458  0.916  0.349  1.0
  O  O12  1  0.461  0.922  0.750  1.0
  O  O13  1  0.539  0.078  0.250  1.0
  O  O14  1  0.633  0.267  0.960  1.0
  O  O15  1  0.367  0.733  0.040  1.0
  O  O16  1  0.367  0.733  0.460  1.0
  O  O17  1  0.633  0.267  0.540  1.0
  O  O18  1  0.169  0.339  0.828  1.0
  O  O19  1  0.831  0.661  0.172  1.0
  O  O20  1  0.830  0.661  0.328  1.0
  O  O21  1  0.169  0.339  0.672  1.0
  O  O22  1  0.916  0.833  0.889  1.0
  O  O23  1  0.084  0.167  0.111  1.0
  O  O24  1  0.084  0.167  0.389  1.0
  O  O25  1  0.916  0.833  0.611  1.0
[/CIF]
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The compound described by CaV5O7 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(3) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(3), two equivalent O(4), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second V site, V(2) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third V site, V(3) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 1-49°. There are four inequivalent O sites. In the first O site, O(4) is bonded to one Ca(1), one V(2), two equivalent V(1), and two equivalent V(3) atoms to form distorted OCaV5 octahedra that share corners with two equivalent O(4)CaV5 octahedra, corners with two equivalent O(2)V6 octahedra, corners with four equivalent O(3)Ca2V3 square pyramids, edges with two equivalent O(4)CaV5 octahedra, edges with five equivalent O(2)V6 octahedra, edges with three equivalent O(3)Ca2V3 square pyramids, and edges with two equivalent O(1)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(1) is bonded to two equivalent Ca(1) and two equivalent V(3) atoms to form distorted OCa2V2 tetrahedra that share corners with two equivalent O(2)V6 octahedra, corners with eight equivalent O(3)Ca2V3 square pyramids, corners with two equivalent O(1)Ca2V2 tetrahedra, edges with four equivalent O(4)CaV5 octahedra, and edges with two equivalent O(3)Ca2V3 square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(2) is bonded to one V(3), two equivalent V(2), and three equivalent V(1) atoms to form OV6 octahedra that share corners with two equivalent O(4)CaV5 octahedra, corners with two equivalent O(2)V6 octahedra,  a cornercorner with one O(3)Ca2V3 square pyramid,  a cornercorner with one O(1)Ca2V2 tetrahedra, edges with five equivalent O(4)CaV5 octahedra, edges with five equivalent O(2)V6 octahedra, and edges with two equivalent O(3)Ca2V3 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(3) is bonded to two equivalent Ca(1), one V(1), and two equivalent V(3) atoms to form distorted OCa2V3 square pyramids that share  a cornercorner with one O(2)V6 octahedra, corners with four equivalent O(4)CaV5 octahedra, corners with two equivalent O(3)Ca2V3 square pyramids, corners with four equivalent O(1)Ca2V2 tetrahedra, edges with two equivalent O(2)V6 octahedra, edges with three equivalent O(4)CaV5 octahedra, edges with three equivalent O(3)Ca2V3 square pyramids, and  an edgeedge with one O(1)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles range from 8-42°. is represented by the CIF file [CIF]
data_CaV5O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.124
_cell_length_b   5.256
_cell_length_c   18.148
_cell_angle_alpha   89.992
_cell_angle_beta   90.000
_cell_angle_gamma   107.292
_symmetry_Int_Tables_number   1
_cell_volume   284.486
_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  0.790  0.581  0.750  1.0
  Ca  Ca1  1  0.210  0.419  0.250  1.0
  V  V2  1  0.278  0.556  0.574  1.0
  V  V3  1  0.722  0.444  0.426  1.0
  V  V4  1  0.722  0.444  0.074  1.0
  V  V5  1  0.278  0.556  0.926  1.0
  V  V6  1  0.000  0.000  0.500  1.0
  V  V7  1  0.000  0.000  1.000  1.0
  V  V8  1  0.458  0.916  0.151  1.0
  V  V9  1  0.542  0.084  0.849  1.0
  V  V10  1  0.542  0.084  0.651  1.0
  V  V11  1  0.458  0.916  0.349  1.0
  O  O12  1  0.461  0.922  0.750  1.0
  O  O13  1  0.539  0.078  0.250  1.0
  O  O14  1  0.633  0.267  0.960  1.0
  O  O15  1  0.367  0.733  0.040  1.0
  O  O16  1  0.367  0.733  0.460  1.0
  O  O17  1  0.633  0.267  0.540  1.0
  O  O18  1  0.169  0.339  0.828  1.0
  O  O19  1  0.831  0.661  0.172  1.0
  O  O20  1  0.830  0.661  0.328  1.0
  O  O21  1  0.169  0.339  0.672  1.0
  O  O22  1  0.916  0.833  0.889  1.0
  O  O23  1  0.084  0.167  0.111  1.0
  O  O24  1  0.084  0.167  0.389  1.0
  O  O25  1  0.916  0.833  0.611  1.0
[/CIF]
.