The compound described by TiNi3Sn2(PO4)6 crystallizes in the trigonal R3 space group. Ti(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted 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 Sn(1)O6 octahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted NiO6 pentagonal pyramids that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Sn(1)O6 octahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted NiO6 pentagonal pyramids that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Sn(2)O6 octahedra. In the third Ni site, Ni(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Sn(2)O6 octahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted SnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Ti(1)O6 octahedra, and  a faceface with one Ni(1)O6 pentagonal pyramid. In the second Sn site, Sn(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted SnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Ni(3)O6 octahedra, and  a faceface with one Ni(2)O6 pentagonal pyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Sn(1)O6 octahedra,  a cornercorner with one Sn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 pentagonal pyramid, and  a cornercorner with one Ni(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 28-40°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Sn(1)O6 octahedra,  a cornercorner with one Sn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 pentagonal pyramid, and  a cornercorner with one Ni(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 38-53°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ni(1), one Sn(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ni(2), one Sn(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(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 Ni(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 Ni(3) and one P(1) atom. is represented by the CIF file [CIF]
data_TiNi3Sn2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.486
_cell_length_b   8.486
_cell_length_c   8.486
_cell_angle_alpha   61.442
_cell_angle_beta   61.442
_cell_angle_gamma   61.442
_symmetry_Int_Tables_number   1
_cell_volume   446.077
_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  0.851  0.851  0.851  1.0
  Ni  Ni1  1  0.149  0.149  0.149  1.0
  Ni  Ni2  1  0.352  0.352  0.352  1.0
  Ni  Ni3  1  0.646  0.646  0.646  1.0
  Sn  Sn4  1  0.002  0.002  0.002  1.0
  Sn  Sn5  1  0.502  0.502  0.502  1.0
  P  P6  1  0.748  0.045  0.452  1.0
  P  P7  1  0.045  0.452  0.748  1.0
  P  P8  1  0.544  0.250  0.956  1.0
  P  P9  1  0.956  0.544  0.250  1.0
  P  P10  1  0.250  0.956  0.544  1.0
  P  P11  1  0.452  0.748  0.045  1.0
  O  O12  1  0.317  0.104  0.518  1.0
  O  O13  1  0.518  0.317  0.104  1.0
  O  O14  1  0.905  0.068  0.251  1.0
  O  O15  1  0.104  0.518  0.317  1.0
  O  O16  1  0.823  0.993  0.612  1.0
  O  O17  1  0.597  0.248  0.445  1.0
  O  O18  1  0.068  0.251  0.905  1.0
  O  O19  1  0.248  0.445  0.597  1.0
  O  O20  1  0.400  0.175  0.988  1.0
  O  O21  1  0.445  0.597  0.248  1.0
  O  O22  1  0.753  0.088  0.934  1.0
  O  O23  1  0.988  0.400  0.175  1.0
  O  O24  1  0.993  0.612  0.823  1.0
  O  O25  1  0.251  0.905  0.068  1.0
  O  O26  1  0.569  0.403  0.749  1.0
  O  O27  1  0.612  0.823  0.993  1.0
  O  O28  1  0.749  0.569  0.403  1.0
  O  O29  1  0.934  0.753  0.088  1.0
  O  O30  1  0.403  0.749  0.569  1.0
  O  O31  1  0.175  0.988  0.400  1.0
  O  O32  1  0.897  0.490  0.677  1.0
  O  O33  1  0.088  0.934  0.753  1.0
  O  O34  1  0.490  0.677  0.897  1.0
  O  O35  1  0.677  0.897  0.490  1.0
[/CIF]
.
The compound described by TiNi3Sn2(PO4)6 crystallizes in the trigonal R3 space group. Ti(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted 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 Sn(1)O6 octahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted NiO6 pentagonal pyramids that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Sn(1)O6 octahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted NiO6 pentagonal pyramids that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Sn(2)O6 octahedra. In the third Ni site, Ni(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Sn(2)O6 octahedra. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted SnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Ti(1)O6 octahedra, and  a faceface with one Ni(1)O6 pentagonal pyramid. In the second Sn site, Sn(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted SnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Ni(3)O6 octahedra, and  a faceface with one Ni(2)O6 pentagonal pyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Sn(1)O6 octahedra,  a cornercorner with one Sn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 pentagonal pyramid, and  a cornercorner with one Ni(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 28-40°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Sn(1)O6 octahedra,  a cornercorner with one Sn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 pentagonal pyramid, and  a cornercorner with one Ni(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 38-53°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ni(1), one Sn(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ni(2), one Sn(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(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 Ni(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 Ni(3) and one P(1) atom. is represented by the CIF file [CIF]
data_TiNi3Sn2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.486
_cell_length_b   8.486
_cell_length_c   8.486
_cell_angle_alpha   61.442
_cell_angle_beta   61.442
_cell_angle_gamma   61.442
_symmetry_Int_Tables_number   1
_cell_volume   446.077
_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  0.851  0.851  0.851  1.0
  Ni  Ni1  1  0.149  0.149  0.149  1.0
  Ni  Ni2  1  0.352  0.352  0.352  1.0
  Ni  Ni3  1  0.646  0.646  0.646  1.0
  Sn  Sn4  1  0.002  0.002  0.002  1.0
  Sn  Sn5  1  0.502  0.502  0.502  1.0
  P  P6  1  0.748  0.045  0.452  1.0
  P  P7  1  0.045  0.452  0.748  1.0
  P  P8  1  0.544  0.250  0.956  1.0
  P  P9  1  0.956  0.544  0.250  1.0
  P  P10  1  0.250  0.956  0.544  1.0
  P  P11  1  0.452  0.748  0.045  1.0
  O  O12  1  0.317  0.104  0.518  1.0
  O  O13  1  0.518  0.317  0.104  1.0
  O  O14  1  0.905  0.068  0.251  1.0
  O  O15  1  0.104  0.518  0.317  1.0
  O  O16  1  0.823  0.993  0.612  1.0
  O  O17  1  0.597  0.248  0.445  1.0
  O  O18  1  0.068  0.251  0.905  1.0
  O  O19  1  0.248  0.445  0.597  1.0
  O  O20  1  0.400  0.175  0.988  1.0
  O  O21  1  0.445  0.597  0.248  1.0
  O  O22  1  0.753  0.088  0.934  1.0
  O  O23  1  0.988  0.400  0.175  1.0
  O  O24  1  0.993  0.612  0.823  1.0
  O  O25  1  0.251  0.905  0.068  1.0
  O  O26  1  0.569  0.403  0.749  1.0
  O  O27  1  0.612  0.823  0.993  1.0
  O  O28  1  0.749  0.569  0.403  1.0
  O  O29  1  0.934  0.753  0.088  1.0
  O  O30  1  0.403  0.749  0.569  1.0
  O  O31  1  0.175  0.988  0.400  1.0
  O  O32  1  0.897  0.490  0.677  1.0
  O  O33  1  0.088  0.934  0.753  1.0
  O  O34  1  0.490  0.677  0.897  1.0
  O  O35  1  0.677  0.897  0.490  1.0
[/CIF]
.