The crystal structure described by CaV2(PO5)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(15), one O(17), one O(19), one O(20), one O(4), and one O(6) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(13), one O(14), one O(16), one O(18), one O(3), and one O(5) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(15), one O(18), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the second V site, V(2) is bonded to one O(11), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form VO6 octahedra that share corners with two equivalent V(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-44°. In the third V site, V(3) is bonded to one O(16), one O(17), one O(19), one O(5), one O(8), and one O(9) atom to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the fourth V site, V(4) is bonded to one O(13), one O(14), one O(2), one O(20), one O(4), and one O(7) atom to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-44°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(13), one O(15), and one O(17) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-60°. In the second P site, P(2) is bonded to one O(12), one O(16), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-61°. In the third P site, P(3) is bonded to one O(1), one O(20), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-58°. In the fourth P site, P(4) is bonded to one O(10), one O(14), one O(19), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-61°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ca(2), one V(1), and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(2), one V(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one V(4), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(2), one V(3), and one P(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Ca(1), one V(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ca(1), one V(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(2), one V(2), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(1), one V(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Ca(2), one V(4), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ca(2), one V(4), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Ca(1), one V(1), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ca(2), one V(3), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Ca(1), one V(3), and one P(1) atom. In the eighteenth O site, O(18) is bonded in a trigonal planar geometry to one Ca(2), one V(1), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Ca(1), one V(3), and one P(4) atom. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Ca(1), one V(4), and one P(3) atom. is represented by the CIF file [CIF]
data_CaV2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.961
_cell_length_b   8.826
_cell_length_c   6.929
_cell_angle_alpha   77.393
_cell_angle_beta   59.848
_cell_angle_gamma   42.758
_symmetry_Int_Tables_number   1
_cell_volume   345.660
_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  0.007  0.994  0.000  1.0
  Ca  Ca1  1  0.241  0.257  0.255  1.0
  V  V2  1  0.150  0.613  0.615  1.0
  V  V3  1  0.627  0.614  0.596  1.0
  V  V4  1  0.643  0.092  0.633  1.0
  V  V5  1  0.632  0.632  0.090  1.0
  P  P6  1  0.043  0.045  0.458  1.0
  P  P7  1  0.211  0.205  0.796  1.0
  P  P8  1  0.462  0.450  0.033  1.0
  P  P9  1  0.792  0.790  0.199  1.0
  O  O10  1  0.245  0.557  0.286  1.0
  O  O11  1  0.678  0.652  0.826  1.0
  O  O12  1  0.868  0.601  0.339  1.0
  O  O13  1  0.965  0.333  0.009  1.0
  O  O14  1  0.555  0.246  0.915  1.0
  O  O15  1  0.385  0.644  0.893  1.0
  O  O16  1  0.582  0.584  0.409  1.0
  O  O17  1  0.839  0.834  0.656  1.0
  O  O18  1  0.414  0.414  0.585  1.0
  O  O19  1  0.007  0.693  0.963  1.0
  O  O20  1  0.915  0.286  0.550  1.0
  O  O21  1  0.324  0.969  0.693  1.0
  O  O22  1  0.281  0.916  0.245  1.0
  O  O23  1  0.620  0.851  0.165  1.0
  O  O24  1  0.083  0.891  0.641  1.0
  O  O25  1  0.350  0.178  0.861  1.0
  O  O26  1  0.910  0.063  0.383  1.0
  O  O27  1  0.185  0.343  0.602  1.0
  O  O28  1  0.695  0.000  0.338  1.0
  O  O29  1  0.646  0.391  0.060  1.0
[/CIF]
.
The crystal structure described by CaV2(PO5)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(15), one O(17), one O(19), one O(20), one O(4), and one O(6) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(13), one O(14), one O(16), one O(18), one O(3), and one O(5) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(15), one O(18), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the second V site, V(2) is bonded to one O(11), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form VO6 octahedra that share corners with two equivalent V(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-44°. In the third V site, V(3) is bonded to one O(16), one O(17), one O(19), one O(5), one O(8), and one O(9) atom to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-40°. In the fourth V site, V(4) is bonded to one O(13), one O(14), one O(2), one O(20), one O(4), and one O(7) atom to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-44°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(13), one O(15), and one O(17) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-60°. In the second P site, P(2) is bonded to one O(12), one O(16), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-61°. In the third P site, P(3) is bonded to one O(1), one O(20), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-58°. In the fourth P site, P(4) is bonded to one O(10), one O(14), one O(19), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-61°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ca(2), one V(1), and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(2), one V(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one V(4), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(2), one V(3), and one P(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Ca(1), one V(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ca(1), one V(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(2), one V(2), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(1), one V(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Ca(2), one V(4), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ca(2), one V(4), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Ca(1), one V(1), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ca(2), one V(3), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Ca(1), one V(3), and one P(1) atom. In the eighteenth O site, O(18) is bonded in a trigonal planar geometry to one Ca(2), one V(1), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Ca(1), one V(3), and one P(4) atom. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Ca(1), one V(4), and one P(3) atom. is represented by the CIF file [CIF]
data_CaV2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.961
_cell_length_b   8.826
_cell_length_c   6.929
_cell_angle_alpha   77.393
_cell_angle_beta   59.848
_cell_angle_gamma   42.758
_symmetry_Int_Tables_number   1
_cell_volume   345.660
_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  0.007  0.994  0.000  1.0
  Ca  Ca1  1  0.241  0.257  0.255  1.0
  V  V2  1  0.150  0.613  0.615  1.0
  V  V3  1  0.627  0.614  0.596  1.0
  V  V4  1  0.643  0.092  0.633  1.0
  V  V5  1  0.632  0.632  0.090  1.0
  P  P6  1  0.043  0.045  0.458  1.0
  P  P7  1  0.211  0.205  0.796  1.0
  P  P8  1  0.462  0.450  0.033  1.0
  P  P9  1  0.792  0.790  0.199  1.0
  O  O10  1  0.245  0.557  0.286  1.0
  O  O11  1  0.678  0.652  0.826  1.0
  O  O12  1  0.868  0.601  0.339  1.0
  O  O13  1  0.965  0.333  0.009  1.0
  O  O14  1  0.555  0.246  0.915  1.0
  O  O15  1  0.385  0.644  0.893  1.0
  O  O16  1  0.582  0.584  0.409  1.0
  O  O17  1  0.839  0.834  0.656  1.0
  O  O18  1  0.414  0.414  0.585  1.0
  O  O19  1  0.007  0.693  0.963  1.0
  O  O20  1  0.915  0.286  0.550  1.0
  O  O21  1  0.324  0.969  0.693  1.0
  O  O22  1  0.281  0.916  0.245  1.0
  O  O23  1  0.620  0.851  0.165  1.0
  O  O24  1  0.083  0.891  0.641  1.0
  O  O25  1  0.350  0.178  0.861  1.0
  O  O26  1  0.910  0.063  0.383  1.0
  O  O27  1  0.185  0.343  0.602  1.0
  O  O28  1  0.695  0.000  0.338  1.0
  O  O29  1  0.646  0.391  0.060  1.0
[/CIF]
.