Li2Ni3TeO8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Te(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Te(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-23°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) 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 Te(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-23°. 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 edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Te(1)O6 octahedra. Te(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(2), one Ni(1), and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Te(1) atom to form a mixture of corner and edge-sharing OLi2Ni2Te square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ni(2), and one Te(1) atom.
Li2Ni3TeO8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Te(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Both Li(1)-O(3) bond lengths are 2.08 Å. All Li(1)-O(2) bond lengths are 2.34 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Te(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-23°. Both Li(2)-O(1) bond lengths are 2.06 Å. All Li(2)-O(2) bond lengths are 2.21 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) 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 Te(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-23°. Both Ni(1)-O(1) bond lengths are 2.05 Å. All Ni(1)-O(2) bond lengths are 2.12 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 edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Te(1)O6 octahedra. Both Ni(2)-O(1) bond lengths are 1.88 Å. Both Ni(2)-O(2) bond lengths are 1.96 Å. Both Ni(2)-O(3) bond lengths are 2.11 Å. Te(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Both Te(1)-O(3) bond lengths are 1.94 Å. All Te(1)-O(2) bond lengths are 1.97 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(2), one Ni(1), and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Te(1) atom to form a mixture of corner and edge-sharing OLi2Ni2Te square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ni(2), and one Te(1) atom.