The material described by Ti3VSn2(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 and corners with three equivalent P(2)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form distorted TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. V(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to three equivalent O(6) atoms. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to three equivalent O(7) atoms. 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, and  a cornercorner with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-36°. 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, and  a cornercorner with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-42°. 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 bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) 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 Sn(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 Sn(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_Ti3VSn2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.162
_cell_length_b   9.162
_cell_length_c   9.162
_cell_angle_alpha   56.120
_cell_angle_beta   56.120
_cell_angle_gamma   56.120
_symmetry_Int_Tables_number   1
_cell_volume   494.922
_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  0.345  0.345  0.345  1.0
  V  V3  1  0.150  0.150  0.150  1.0
  Sn  Sn4  1  0.015  0.015  0.015  1.0
  Sn  Sn5  1  0.486  0.486  0.486  1.0
  P  P6  1  0.957  0.251  0.539  1.0
  P  P7  1  0.539  0.957  0.251  1.0
  P  P8  1  0.251  0.539  0.957  1.0
  P  P9  1  0.744  0.470  0.036  1.0
  P  P10  1  0.470  0.036  0.744  1.0
  P  P11  1  0.036  0.744  0.470  1.0
  O  O12  1  0.506  0.134  0.273  1.0
  O  O13  1  0.273  0.506  0.134  1.0
  O  O14  1  0.134  0.273  0.506  1.0
  O  O15  1  0.941  0.067  0.713  1.0
  O  O16  1  0.970  0.249  0.369  1.0
  O  O17  1  0.780  0.417  0.594  1.0
  O  O18  1  0.713  0.941  0.067  1.0
  O  O19  1  0.594  0.780  0.417  1.0
  O  O20  1  0.780  0.631  0.006  1.0
  O  O21  1  0.417  0.594  0.780  1.0
  O  O22  1  0.917  0.284  0.055  1.0
  O  O23  1  0.631  0.006  0.780  1.0
  O  O24  1  0.369  0.970  0.249  1.0
  O  O25  1  0.067  0.713  0.941  1.0
  O  O26  1  0.569  0.443  0.223  1.0
  O  O27  1  0.249  0.369  0.970  1.0
  O  O28  1  0.443  0.223  0.569  1.0
  O  O29  1  0.284  0.055  0.917  1.0
  O  O30  1  0.223  0.569  0.443  1.0
  O  O31  1  0.006  0.780  0.631  1.0
  O  O32  1  0.055  0.917  0.284  1.0
  O  O33  1  0.879  0.697  0.509  1.0
  O  O34  1  0.697  0.509  0.879  1.0
  O  O35  1  0.509  0.879  0.697  1.0
[/CIF]
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The material described by Ti3VSn2(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 and corners with three equivalent P(2)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form distorted TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. V(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to three equivalent O(6) atoms. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to three equivalent O(7) atoms. 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, and  a cornercorner with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-36°. 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, and  a cornercorner with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-42°. 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 bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) 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 Sn(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 Sn(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_Ti3VSn2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.162
_cell_length_b   9.162
_cell_length_c   9.162
_cell_angle_alpha   56.120
_cell_angle_beta   56.120
_cell_angle_gamma   56.120
_symmetry_Int_Tables_number   1
_cell_volume   494.922
_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  0.345  0.345  0.345  1.0
  V  V3  1  0.150  0.150  0.150  1.0
  Sn  Sn4  1  0.015  0.015  0.015  1.0
  Sn  Sn5  1  0.486  0.486  0.486  1.0
  P  P6  1  0.957  0.251  0.539  1.0
  P  P7  1  0.539  0.957  0.251  1.0
  P  P8  1  0.251  0.539  0.957  1.0
  P  P9  1  0.744  0.470  0.036  1.0
  P  P10  1  0.470  0.036  0.744  1.0
  P  P11  1  0.036  0.744  0.470  1.0
  O  O12  1  0.506  0.134  0.273  1.0
  O  O13  1  0.273  0.506  0.134  1.0
  O  O14  1  0.134  0.273  0.506  1.0
  O  O15  1  0.941  0.067  0.713  1.0
  O  O16  1  0.970  0.249  0.369  1.0
  O  O17  1  0.780  0.417  0.594  1.0
  O  O18  1  0.713  0.941  0.067  1.0
  O  O19  1  0.594  0.780  0.417  1.0
  O  O20  1  0.780  0.631  0.006  1.0
  O  O21  1  0.417  0.594  0.780  1.0
  O  O22  1  0.917  0.284  0.055  1.0
  O  O23  1  0.631  0.006  0.780  1.0
  O  O24  1  0.369  0.970  0.249  1.0
  O  O25  1  0.067  0.713  0.941  1.0
  O  O26  1  0.569  0.443  0.223  1.0
  O  O27  1  0.249  0.369  0.970  1.0
  O  O28  1  0.443  0.223  0.569  1.0
  O  O29  1  0.284  0.055  0.917  1.0
  O  O30  1  0.223  0.569  0.443  1.0
  O  O31  1  0.006  0.780  0.631  1.0
  O  O32  1  0.055  0.917  0.284  1.0
  O  O33  1  0.879  0.697  0.509  1.0
  O  O34  1  0.697  0.509  0.879  1.0
  O  O35  1  0.509  0.879  0.697  1.0
[/CIF]
.