The crystal structure described by CaV4(PO5)4 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted CaO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-56°. In the second V site, V(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles are 31°. In the third V site, V(3) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-58°. In the second P site, P(2) is bonded to one O(10), one O(4), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-46°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one V(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) 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 P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. is represented by the CIF card [CIF]
data_CaV4(PO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.402
_cell_length_b   10.351
_cell_length_c   7.353
_cell_angle_alpha   69.907
_cell_angle_beta   68.443
_cell_angle_gamma   75.061
_symmetry_Int_Tables_number   1
_cell_volume   354.991
_cell_formula_units_Z   1
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  0.750  0.250  1.0
  V  V1  1  0.032  0.491  1.000  1.0
  V  V2  1  0.000  0.750  0.250  1.0
  V  V3  1  0.500  0.250  0.750  1.0
  V  V4  1  0.968  0.009  0.500  1.0
  P  P5  1  0.609  0.066  0.188  1.0
  P  P6  1  0.391  0.434  0.312  1.0
  P  P7  1  0.360  0.945  0.794  1.0
  P  P8  1  0.640  0.555  0.706  1.0
  O  O9  1  0.304  0.067  0.303  1.0
  O  O10  1  0.235  0.398  0.204  1.0
  O  O11  1  0.065  0.845  0.390  1.0
  O  O12  1  0.306  0.831  0.000  1.0
  O  O13  1  0.261  0.580  0.346  1.0
  O  O14  1  0.303  0.091  0.826  1.0
  O  O15  1  0.372  0.327  0.523  1.0
  O  O16  1  0.176  0.351  0.908  1.0
  O  O17  1  0.765  0.102  0.296  1.0
  O  O18  1  0.178  0.928  0.684  1.0
  O  O19  1  0.696  0.433  0.197  1.0
  O  O20  1  0.336  0.589  0.825  1.0
  O  O21  1  0.824  0.149  0.592  1.0
  O  O22  1  0.628  0.173  0.977  1.0
  O  O23  1  0.822  0.572  0.816  1.0
  O  O24  1  0.739  0.920  0.154  1.0
  O  O25  1  0.694  0.669  0.500  1.0
  O  O26  1  0.935  0.655  0.110  1.0
  O  O27  1  0.664  0.911  0.675  1.0
  O  O28  1  0.697  0.409  0.674  1.0
[/CIF]
.
The crystal structure described by CaV4(PO5)4 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted CaO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-56°. In the second V site, V(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles are 31°. In the third V site, V(3) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-58°. In the second P site, P(2) is bonded to one O(10), one O(4), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-46°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one V(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) 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 P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. is represented by the CIF card [CIF]
data_CaV4(PO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.402
_cell_length_b   10.351
_cell_length_c   7.353
_cell_angle_alpha   69.907
_cell_angle_beta   68.443
_cell_angle_gamma   75.061
_symmetry_Int_Tables_number   1
_cell_volume   354.991
_cell_formula_units_Z   1
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  0.750  0.250  1.0
  V  V1  1  0.032  0.491  1.000  1.0
  V  V2  1  0.000  0.750  0.250  1.0
  V  V3  1  0.500  0.250  0.750  1.0
  V  V4  1  0.968  0.009  0.500  1.0
  P  P5  1  0.609  0.066  0.188  1.0
  P  P6  1  0.391  0.434  0.312  1.0
  P  P7  1  0.360  0.945  0.794  1.0
  P  P8  1  0.640  0.555  0.706  1.0
  O  O9  1  0.304  0.067  0.303  1.0
  O  O10  1  0.235  0.398  0.204  1.0
  O  O11  1  0.065  0.845  0.390  1.0
  O  O12  1  0.306  0.831  0.000  1.0
  O  O13  1  0.261  0.580  0.346  1.0
  O  O14  1  0.303  0.091  0.826  1.0
  O  O15  1  0.372  0.327  0.523  1.0
  O  O16  1  0.176  0.351  0.908  1.0
  O  O17  1  0.765  0.102  0.296  1.0
  O  O18  1  0.178  0.928  0.684  1.0
  O  O19  1  0.696  0.433  0.197  1.0
  O  O20  1  0.336  0.589  0.825  1.0
  O  O21  1  0.824  0.149  0.592  1.0
  O  O22  1  0.628  0.173  0.977  1.0
  O  O23  1  0.822  0.572  0.816  1.0
  O  O24  1  0.739  0.920  0.154  1.0
  O  O25  1  0.694  0.669  0.500  1.0
  O  O26  1  0.935  0.655  0.110  1.0
  O  O27  1  0.664  0.911  0.675  1.0
  O  O28  1  0.697  0.409  0.674  1.0
[/CIF]
.