Li2TiCo3(PO4)6 crystallizes in the trigonal R3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(7) atoms. Ti(1) is bonded to three equivalent O(4) and three equivalent O(6) 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 three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Co site, Co(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Co site, Co(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. 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 Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and  a cornercorner with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-44°. 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 Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and  a cornercorner with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-43°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Co(2), 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 Co(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Co(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Co(3) and one P(1) atom.
Li2TiCo3(PO4)6 crystallizes in the trigonal R3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. All Li(1)-O(2) bond lengths are 2.12 Å. All Li(1)-O(6) bond lengths are 2.44 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(7) atoms. All Li(2)-O(3) bond lengths are 2.33 Å. All Li(2)-O(7) bond lengths are 2.20 Å. Ti(1) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Ti(1)-O(4) bond lengths are 1.90 Å. All Ti(1)-O(6) bond lengths are 1.99 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Co(1)-O(2) bond lengths are 2.05 Å. All Co(1)-O(5) bond lengths are 1.91 Å. In the second Co site, Co(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Co(2)-O(1) bond lengths are 1.90 Å. All Co(2)-O(3) bond lengths are 2.02 Å. In the third Co site, Co(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Co(3)-O(7) bond lengths are 1.93 Å. All Co(3)-O(8) bond lengths are 1.88 Å. 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 Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and  a cornercorner with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-44°. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(8) bond length is 1.54 Å. 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 Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and  a cornercorner with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-43°. The P(2)-O(1) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.55 Å. The P(2)-O(7) bond length is 1.56 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Co(2), 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 Co(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Co(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Co(3) and one P(1) atom.