The structure described by Ti3V2Sb(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one V(1)O6 octahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Ti(2)O6 octahedra, and  a faceface with one Sb(1)O6 octahedra. In the second V site, V(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. Sb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted SbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one 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(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-50°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-55°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(2), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(1), one V(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(1), one Sb(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(3), one V(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3V2Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.688
_cell_length_b   8.688
_cell_length_c   8.688
_cell_angle_alpha   60.803
_cell_angle_beta   60.803
_cell_angle_gamma   60.803
_symmetry_Int_Tables_number   1
_cell_volume   472.137
_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
  Ti  Ti0  1  0.647  0.647  0.647  1.0
  Ti  Ti1  1  0.855  0.855  0.855  1.0
  Ti  Ti2  1  0.355  0.355  0.355  1.0
  V  V3  1  0.998  0.998  0.998  1.0
  V  V4  1  0.502  0.502  0.502  1.0
  Sb  Sb5  1  0.147  0.147  0.147  1.0
  P  P6  1  0.557  0.948  0.252  1.0
  P  P7  1  0.252  0.557  0.948  1.0
  P  P8  1  0.948  0.252  0.557  1.0
  P  P9  1  0.044  0.740  0.463  1.0
  P  P10  1  0.740  0.463  0.044  1.0
  P  P11  1  0.463  0.044  0.740  1.0
  O  O12  1  0.309  0.500  0.116  1.0
  O  O13  1  0.116  0.309  0.500  1.0
  O  O14  1  0.500  0.116  0.309  1.0
  O  O15  1  0.748  0.937  0.091  1.0
  O  O16  1  0.411  0.966  0.189  1.0
  O  O17  1  0.577  0.756  0.413  1.0
  O  O18  1  0.091  0.748  0.937  1.0
  O  O19  1  0.413  0.577  0.756  1.0
  O  O20  1  0.001  0.813  0.615  1.0
  O  O21  1  0.756  0.413  0.577  1.0
  O  O22  1  0.048  0.891  0.268  1.0
  O  O23  1  0.813  0.615  0.001  1.0
  O  O24  1  0.189  0.411  0.966  1.0
  O  O25  1  0.937  0.091  0.748  1.0
  O  O26  1  0.238  0.582  0.449  1.0
  O  O27  1  0.966  0.189  0.411  1.0
  O  O28  1  0.582  0.449  0.238  1.0
  O  O29  1  0.891  0.268  0.048  1.0
  O  O30  1  0.449  0.238  0.582  1.0
  O  O31  1  0.615  0.001  0.813  1.0
  O  O32  1  0.268  0.048  0.891  1.0
  O  O33  1  0.521  0.890  0.663  1.0
  O  O34  1  0.890  0.663  0.521  1.0
  O  O35  1  0.663  0.521  0.890  1.0
[/CIF]
.
The structure described by Ti3V2Sb(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one V(1)O6 octahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Ti(2)O6 octahedra, and  a faceface with one Sb(1)O6 octahedra. In the second V site, V(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. Sb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted SbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one 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(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-50°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-55°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(2), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(1), one V(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(1), one Sb(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(3), one V(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3V2Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.688
_cell_length_b   8.688
_cell_length_c   8.688
_cell_angle_alpha   60.803
_cell_angle_beta   60.803
_cell_angle_gamma   60.803
_symmetry_Int_Tables_number   1
_cell_volume   472.137
_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
  Ti  Ti0  1  0.647  0.647  0.647  1.0
  Ti  Ti1  1  0.855  0.855  0.855  1.0
  Ti  Ti2  1  0.355  0.355  0.355  1.0
  V  V3  1  0.998  0.998  0.998  1.0
  V  V4  1  0.502  0.502  0.502  1.0
  Sb  Sb5  1  0.147  0.147  0.147  1.0
  P  P6  1  0.557  0.948  0.252  1.0
  P  P7  1  0.252  0.557  0.948  1.0
  P  P8  1  0.948  0.252  0.557  1.0
  P  P9  1  0.044  0.740  0.463  1.0
  P  P10  1  0.740  0.463  0.044  1.0
  P  P11  1  0.463  0.044  0.740  1.0
  O  O12  1  0.309  0.500  0.116  1.0
  O  O13  1  0.116  0.309  0.500  1.0
  O  O14  1  0.500  0.116  0.309  1.0
  O  O15  1  0.748  0.937  0.091  1.0
  O  O16  1  0.411  0.966  0.189  1.0
  O  O17  1  0.577  0.756  0.413  1.0
  O  O18  1  0.091  0.748  0.937  1.0
  O  O19  1  0.413  0.577  0.756  1.0
  O  O20  1  0.001  0.813  0.615  1.0
  O  O21  1  0.756  0.413  0.577  1.0
  O  O22  1  0.048  0.891  0.268  1.0
  O  O23  1  0.813  0.615  0.001  1.0
  O  O24  1  0.189  0.411  0.966  1.0
  O  O25  1  0.937  0.091  0.748  1.0
  O  O26  1  0.238  0.582  0.449  1.0
  O  O27  1  0.966  0.189  0.411  1.0
  O  O28  1  0.582  0.449  0.238  1.0
  O  O29  1  0.891  0.268  0.048  1.0
  O  O30  1  0.449  0.238  0.582  1.0
  O  O31  1  0.615  0.001  0.813  1.0
  O  O32  1  0.268  0.048  0.891  1.0
  O  O33  1  0.521  0.890  0.663  1.0
  O  O34  1  0.890  0.663  0.521  1.0
  O  O35  1  0.663  0.521  0.890  1.0
[/CIF]
.