The material described by CaV2(PO4)2 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), and two equivalent O(8) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), one O(6), one O(7), and two equivalent O(3) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 9-94°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 94°. In the third V site, V(3) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form distorted VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-78°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one P(2) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one V(2), two equivalent V(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), one V(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one V(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one V(1), one V(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one P(1) atom. is represented by the CIF card [CIF]
data_CaV2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.909
_cell_length_b   8.909
_cell_length_c   17.494
_cell_angle_alpha   64.267
_cell_angle_beta   64.267
_cell_angle_gamma   32.666
_symmetry_Int_Tables_number   1
_cell_volume   668.328
_cell_formula_units_Z   4
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  0.494  0.819  0.850  1.0
  Ca  Ca1  1  0.181  0.506  0.650  1.0
  Ca  Ca2  1  0.819  0.494  0.350  1.0
  Ca  Ca3  1  0.506  0.181  0.150  1.0
  V  V4  1  0.175  0.634  0.962  1.0
  V  V5  1  0.366  0.825  0.538  1.0
  V  V6  1  0.825  0.366  0.038  1.0
  V  V7  1  0.500  0.000  0.000  1.0
  V  V8  1  0.634  0.175  0.462  1.0
  V  V9  1  0.695  0.305  0.250  1.0
  V  V10  1  0.305  0.695  0.750  1.0
  V  V11  1  0.000  0.500  0.500  1.0
  P  P12  1  0.055  0.504  0.867  1.0
  P  P13  1  0.769  0.206  0.613  1.0
  P  P14  1  0.945  0.496  0.133  1.0
  P  P15  1  0.206  0.769  0.113  1.0
  P  P16  1  0.504  0.055  0.367  1.0
  P  P17  1  0.496  0.945  0.633  1.0
  P  P18  1  0.231  0.794  0.387  1.0
  P  P19  1  0.794  0.231  0.887  1.0
  O  O20  1  0.695  0.819  0.107  1.0
  O  O21  1  0.787  0.353  0.932  1.0
  O  O22  1  0.819  0.695  0.607  1.0
  O  O23  1  0.823  0.351  0.550  1.0
  O  O24  1  0.190  0.368  0.055  1.0
  O  O25  1  0.554  0.354  0.692  1.0
  O  O26  1  0.649  0.177  0.950  1.0
  O  O27  1  0.890  0.062  0.139  1.0
  O  O28  1  0.177  0.649  0.450  1.0
  O  O29  1  0.647  0.213  0.568  1.0
  O  O30  1  0.866  0.386  0.143  1.0
  O  O31  1  0.598  0.947  0.288  1.0
  O  O32  1  0.213  0.647  0.068  1.0
  O  O33  1  0.062  0.890  0.639  1.0
  O  O34  1  0.305  0.181  0.893  1.0
  O  O35  1  0.134  0.614  0.857  1.0
  O  O36  1  0.947  0.598  0.788  1.0
  O  O37  1  0.351  0.823  0.050  1.0
  O  O38  1  0.386  0.866  0.643  1.0
  O  O39  1  0.402  0.053  0.712  1.0
  O  O40  1  0.938  0.110  0.361  1.0
  O  O41  1  0.368  0.190  0.555  1.0
  O  O42  1  0.110  0.938  0.861  1.0
  O  O43  1  0.354  0.554  0.192  1.0
  O  O44  1  0.353  0.787  0.432  1.0
  O  O45  1  0.181  0.305  0.393  1.0
  O  O46  1  0.053  0.402  0.212  1.0
  O  O47  1  0.632  0.810  0.445  1.0
  O  O48  1  0.810  0.632  0.945  1.0
  O  O49  1  0.646  0.446  0.808  1.0
  O  O50  1  0.446  0.646  0.308  1.0
  O  O51  1  0.614  0.134  0.357  1.0
[/CIF]
.
The material described by CaV2(PO4)2 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), and two equivalent O(8) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), one O(6), one O(7), and two equivalent O(3) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 9-94°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 94°. In the third V site, V(3) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form distorted VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-78°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one P(2) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one V(2), two equivalent V(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), one V(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one V(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one V(1), one V(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one P(1) atom. is represented by the CIF card [CIF]
data_CaV2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.909
_cell_length_b   8.909
_cell_length_c   17.494
_cell_angle_alpha   64.267
_cell_angle_beta   64.267
_cell_angle_gamma   32.666
_symmetry_Int_Tables_number   1
_cell_volume   668.328
_cell_formula_units_Z   4
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  0.494  0.819  0.850  1.0
  Ca  Ca1  1  0.181  0.506  0.650  1.0
  Ca  Ca2  1  0.819  0.494  0.350  1.0
  Ca  Ca3  1  0.506  0.181  0.150  1.0
  V  V4  1  0.175  0.634  0.962  1.0
  V  V5  1  0.366  0.825  0.538  1.0
  V  V6  1  0.825  0.366  0.038  1.0
  V  V7  1  0.500  0.000  0.000  1.0
  V  V8  1  0.634  0.175  0.462  1.0
  V  V9  1  0.695  0.305  0.250  1.0
  V  V10  1  0.305  0.695  0.750  1.0
  V  V11  1  0.000  0.500  0.500  1.0
  P  P12  1  0.055  0.504  0.867  1.0
  P  P13  1  0.769  0.206  0.613  1.0
  P  P14  1  0.945  0.496  0.133  1.0
  P  P15  1  0.206  0.769  0.113  1.0
  P  P16  1  0.504  0.055  0.367  1.0
  P  P17  1  0.496  0.945  0.633  1.0
  P  P18  1  0.231  0.794  0.387  1.0
  P  P19  1  0.794  0.231  0.887  1.0
  O  O20  1  0.695  0.819  0.107  1.0
  O  O21  1  0.787  0.353  0.932  1.0
  O  O22  1  0.819  0.695  0.607  1.0
  O  O23  1  0.823  0.351  0.550  1.0
  O  O24  1  0.190  0.368  0.055  1.0
  O  O25  1  0.554  0.354  0.692  1.0
  O  O26  1  0.649  0.177  0.950  1.0
  O  O27  1  0.890  0.062  0.139  1.0
  O  O28  1  0.177  0.649  0.450  1.0
  O  O29  1  0.647  0.213  0.568  1.0
  O  O30  1  0.866  0.386  0.143  1.0
  O  O31  1  0.598  0.947  0.288  1.0
  O  O32  1  0.213  0.647  0.068  1.0
  O  O33  1  0.062  0.890  0.639  1.0
  O  O34  1  0.305  0.181  0.893  1.0
  O  O35  1  0.134  0.614  0.857  1.0
  O  O36  1  0.947  0.598  0.788  1.0
  O  O37  1  0.351  0.823  0.050  1.0
  O  O38  1  0.386  0.866  0.643  1.0
  O  O39  1  0.402  0.053  0.712  1.0
  O  O40  1  0.938  0.110  0.361  1.0
  O  O41  1  0.368  0.190  0.555  1.0
  O  O42  1  0.110  0.938  0.861  1.0
  O  O43  1  0.354  0.554  0.192  1.0
  O  O44  1  0.353  0.787  0.432  1.0
  O  O45  1  0.181  0.305  0.393  1.0
  O  O46  1  0.053  0.402  0.212  1.0
  O  O47  1  0.632  0.810  0.445  1.0
  O  O48  1  0.810  0.632  0.945  1.0
  O  O49  1  0.646  0.446  0.808  1.0
  O  O50  1  0.446  0.646  0.308  1.0
  O  O51  1  0.614  0.134  0.357  1.0
[/CIF]
.