TiCr2Ni3(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 Cr(1)O6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted CrO6 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 octahedra. In the second Cr site, Cr(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Ni(2)O6 octahedra, and  a faceface with one Ni(3)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 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Cr(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 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Cr(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 Cr(2)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) 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 Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-54°. In the second P site, P(2) 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 Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-57°. 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(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cr(1), one Ni(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cr(2), one Ni(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one Cr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cr(2), one Ni(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(3) and one P(2) atom.
TiCr2Ni3(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 Cr(1)O6 octahedra. All Ti(1)-O(3) bond lengths are 1.86 Å. All Ti(1)-O(6) bond lengths are 2.09 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted CrO6 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 octahedra. All Cr(1)-O(2) bond lengths are 2.07 Å. All Cr(1)-O(6) bond lengths are 2.09 Å. In the second Cr site, Cr(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Ni(2)O6 octahedra, and  a faceface with one Ni(3)O6 octahedra. All Cr(2)-O(4) bond lengths are 2.07 Å. All Cr(2)-O(7) bond lengths are 2.05 Å. 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 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Cr(1)O6 octahedra. All Ni(1)-O(2) bond lengths are 2.11 Å. All Ni(1)-O(5) bond lengths are 1.96 Å. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(4) 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 Cr(2)O6 octahedra. All Ni(2)-O(1) bond lengths are 2.00 Å. All Ni(2)-O(4) bond lengths are 2.12 Å. 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 Cr(2)O6 octahedra. All Ni(3)-O(7) bond lengths are 2.08 Å. All Ni(3)-O(8) bond lengths are 1.99 Å. There are two inequivalent P sites. In the first P site, P(1) 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 Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-54°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.50 Å. The P(1)-O(6) bond length is 1.60 Å. The P(1)-O(7) bond length is 1.56 Å. In the second P site, P(2) 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 Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-57°. The P(2)-O(2) bond length is 1.56 Å. The P(2)-O(3) bond length is 1.56 Å. The P(2)-O(4) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.52 Å. 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(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cr(1), one Ni(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cr(2), one Ni(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one Cr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cr(2), one Ni(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(3) and one P(2) atom.