The crystal structure described by CaV4(PO5)4 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a distorted hexagonal planar geometry to two equivalent O(10), two equivalent O(3), and two equivalent O(9) atoms. 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 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 30-35°. 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, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. 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 30°. 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 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 28-43°. 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 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 23-46°. 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 bent 150 degrees geometry to one V(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted 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 3-coordinate geometry to one Ca(1), one V(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ca(1), 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   5.299
_cell_length_b   10.408
_cell_length_c   7.420
_cell_angle_alpha   70.334
_cell_angle_beta   68.264
_cell_angle_gamma   74.814
_symmetry_Int_Tables_number   1
_cell_volume   353.511
_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  0.000  0.750  0.750  1.0
  V  V1  1  0.052  0.469  0.043  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  0.948  0.031  0.457  1.0
  P  P5  1  0.597  0.045  0.172  1.0
  P  P6  1  0.403  0.455  0.328  1.0
  P  P7  1  0.328  0.964  0.790  1.0
  P  P8  1  0.672  0.536  0.710  1.0
  O  O9  1  0.283  0.077  0.264  1.0
  O  O10  1  0.253  0.399  0.235  1.0
  O  O11  1  0.040  0.846  0.399  1.0
  O  O12  1  0.247  0.862  0.001  1.0
  O  O13  1  0.309  0.613  0.304  1.0
  O  O14  1  0.277  0.116  0.797  1.0
  O  O15  1  0.333  0.378  0.554  1.0
  O  O16  1  0.223  0.325  0.939  1.0
  O  O17  1  0.747  0.101  0.265  1.0
  O  O18  1  0.160  0.951  0.667  1.0
  O  O19  1  0.717  0.423  0.236  1.0
  O  O20  1  0.360  0.577  0.813  1.0
  O  O21  1  0.777  0.175  0.561  1.0
  O  O22  1  0.667  0.122  0.946  1.0
  O  O23  1  0.840  0.549  0.833  1.0
  O  O24  1  0.691  0.887  0.196  1.0
  O  O25  1  0.753  0.638  0.499  1.0
  O  O26  1  0.960  0.654  0.101  1.0
  O  O27  1  0.640  0.923  0.687  1.0
  O  O28  1  0.723  0.384  0.703  1.0
[/CIF]
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The crystal structure described by CaV4(PO5)4 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a distorted hexagonal planar geometry to two equivalent O(10), two equivalent O(3), and two equivalent O(9) atoms. 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 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 30-35°. 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, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. 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 30°. 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 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 28-43°. 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 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 23-46°. 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 bent 150 degrees geometry to one V(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted 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 3-coordinate geometry to one Ca(1), one V(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ca(1), 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   5.299
_cell_length_b   10.408
_cell_length_c   7.420
_cell_angle_alpha   70.334
_cell_angle_beta   68.264
_cell_angle_gamma   74.814
_symmetry_Int_Tables_number   1
_cell_volume   353.511
_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  0.000  0.750  0.750  1.0
  V  V1  1  0.052  0.469  0.043  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  0.948  0.031  0.457  1.0
  P  P5  1  0.597  0.045  0.172  1.0
  P  P6  1  0.403  0.455  0.328  1.0
  P  P7  1  0.328  0.964  0.790  1.0
  P  P8  1  0.672  0.536  0.710  1.0
  O  O9  1  0.283  0.077  0.264  1.0
  O  O10  1  0.253  0.399  0.235  1.0
  O  O11  1  0.040  0.846  0.399  1.0
  O  O12  1  0.247  0.862  0.001  1.0
  O  O13  1  0.309  0.613  0.304  1.0
  O  O14  1  0.277  0.116  0.797  1.0
  O  O15  1  0.333  0.378  0.554  1.0
  O  O16  1  0.223  0.325  0.939  1.0
  O  O17  1  0.747  0.101  0.265  1.0
  O  O18  1  0.160  0.951  0.667  1.0
  O  O19  1  0.717  0.423  0.236  1.0
  O  O20  1  0.360  0.577  0.813  1.0
  O  O21  1  0.777  0.175  0.561  1.0
  O  O22  1  0.667  0.122  0.946  1.0
  O  O23  1  0.840  0.549  0.833  1.0
  O  O24  1  0.691  0.887  0.196  1.0
  O  O25  1  0.753  0.638  0.499  1.0
  O  O26  1  0.960  0.654  0.101  1.0
  O  O27  1  0.640  0.923  0.687  1.0
  O  O28  1  0.723  0.384  0.703  1.0
[/CIF]
.