Li3TiNi3O8 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-16°. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-16°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), one Ni(2), and one Ni(3) atom to form OLi3TiNi2 octahedra that share corners with six equivalent O(1)Li3TiNi2 octahedra, edges with four equivalent O(2)Li2Ni3 square pyramids, edges with four equivalent O(3)Li2TiNi2 square pyramids, and edges with four equivalent O(4)Li2TiNi2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2Ni3 square pyramids that share corners with two equivalent O(3)Li2TiNi2 square pyramids, corners with two equivalent O(4)Li2TiNi2 square pyramids, corners with five equivalent O(2)Li2Ni3 square pyramids, edges with four equivalent O(1)Li3TiNi2 octahedra, edges with two equivalent O(3)Li2TiNi2 square pyramids, and edges with two equivalent O(4)Li2TiNi2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(1), one Ni(1), and one Ni(2) atom to form OLi2TiNi2 square pyramids that share corners with two equivalent O(2)Li2Ni3 square pyramids, corners with two equivalent O(4)Li2TiNi2 square pyramids, corners with five equivalent O(3)Li2TiNi2 square pyramids, edges with four equivalent O(1)Li3TiNi2 octahedra, edges with two equivalent O(2)Li2Ni3 square pyramids, and edges with two equivalent O(4)Li2TiNi2 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Ti(1), one Ni(1), and one Ni(3) atom to form OLi2TiNi2 square pyramids that share corners with two equivalent O(2)Li2Ni3 square pyramids, corners with two equivalent O(3)Li2TiNi2 square pyramids, corners with five equivalent O(4)Li2TiNi2 square pyramids, edges with four equivalent O(1)Li3TiNi2 octahedra, edges with two equivalent O(2)Li2Ni3 square pyramids, and edges with two equivalent O(3)Li2TiNi2 square pyramids.
Li3TiNi3O8 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Both Li(1)-O(1) bond lengths are 2.26 Å. Both Li(1)-O(3) bond lengths are 2.12 Å. Both Li(1)-O(4) bond lengths are 2.12 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. Both Li(2)-O(1) bond lengths are 2.17 Å. Both Li(2)-O(2) bond lengths are 2.19 Å. Both Li(2)-O(3) bond lengths are 2.09 Å. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-16°. Both Li(3)-O(1) bond lengths are 2.05 Å. Both Li(3)-O(2) bond lengths are 2.08 Å. Both Li(3)-O(4) bond lengths are 2.17 Å. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Both Ti(1)-O(1) bond lengths are 2.01 Å. Both Ti(1)-O(3) bond lengths are 1.98 Å. Both Ti(1)-O(4) bond lengths are 1.98 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. Both Ni(1)-O(2) bond lengths are 1.88 Å. Both Ni(1)-O(3) bond lengths are 1.90 Å. Both Ni(1)-O(4) bond lengths are 1.90 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. Both Ni(2)-O(1) bond lengths are 1.92 Å. Both Ni(2)-O(2) bond lengths are 1.93 Å. Both Ni(2)-O(3) bond lengths are 2.19 Å. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-16°. Both Ni(3)-O(1) bond lengths are 2.06 Å. Both Ni(3)-O(2) bond lengths are 2.04 Å. Both Ni(3)-O(4) bond lengths are 2.10 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), one Ni(2), and one Ni(3) atom to form OLi3TiNi2 octahedra that share corners with six equivalent O(1)Li3TiNi2 octahedra, edges with four equivalent O(2)Li2Ni3 square pyramids, edges with four equivalent O(3)Li2TiNi2 square pyramids, and edges with four equivalent O(4)Li2TiNi2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2Ni3 square pyramids that share corners with two equivalent O(3)Li2TiNi2 square pyramids, corners with two equivalent O(4)Li2TiNi2 square pyramids, corners with five equivalent O(2)Li2Ni3 square pyramids, edges with four equivalent O(1)Li3TiNi2 octahedra, edges with two equivalent O(3)Li2TiNi2 square pyramids, and edges with two equivalent O(4)Li2TiNi2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(1), one Ni(1), and one Ni(2) atom to form OLi2TiNi2 square pyramids that share corners with two equivalent O(2)Li2Ni3 square pyramids, corners with two equivalent O(4)Li2TiNi2 square pyramids, corners with five equivalent O(3)Li2TiNi2 square pyramids, edges with four equivalent O(1)Li3TiNi2 octahedra, edges with two equivalent O(2)Li2Ni3 square pyramids, and edges with two equivalent O(4)Li2TiNi2 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Ti(1), one Ni(1), and one Ni(3) atom to form OLi2TiNi2 square pyramids that share corners with two equivalent O(2)Li2Ni3 square pyramids, corners with two equivalent O(3)Li2TiNi2 square pyramids, corners with five equivalent O(4)Li2TiNi2 square pyramids, edges with four equivalent O(1)Li3TiNi2 octahedra, edges with two equivalent O(2)Li2Ni3 square pyramids, and edges with two equivalent O(3)Li2TiNi2 square pyramids.