Li3Ni4SbO8 is alpha Po-derived structured and 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(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(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. 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(1)O6 octahedra, 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, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the third Ni site, Ni(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Sb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SbO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(2), and one Sb(1) atom to form OLi3Ni2Sb octahedra that share corners with six equivalent O(1)Li3Ni2Sb octahedra, edges with four equivalent O(3)Li2Ni4 octahedra, and edges with eight equivalent O(2)Li2Ni3Sb octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), one Ni(3), and one Sb(1) atom to form OLi2Ni3Sb octahedra that share corners with six equivalent O(2)Li2Ni3Sb octahedra, edges with four equivalent O(2)Li2Ni3Sb octahedra, edges with four equivalent O(3)Li2Ni4 octahedra, and edges with four equivalent O(1)Li3Ni2Sb octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Ni(1), one Ni(3), and two equivalent Ni(2) atoms to form OLi2Ni4 octahedra that share corners with six equivalent O(3)Li2Ni4 octahedra, edges with four equivalent O(1)Li3Ni2Sb octahedra, and edges with eight equivalent O(2)Li2Ni3Sb octahedra. The corner-sharing octahedra are not tilted.
Li3Ni4SbO8 is alpha Po-derived structured and 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(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(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Li(1)-O(1) bond lengths are 2.16 Å. Both Li(1)-O(2) bond lengths are 2.08 Å. Both Li(1)-O(3) bond lengths are 2.21 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Li(2)-O(1) bond lengths are 2.18 Å. All Li(2)-O(2) bond lengths are 2.26 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Ni(1)-O(3) bond lengths are 2.09 Å. All Ni(1)-O(2) bond lengths are 2.14 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(1)O6 octahedra, 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, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Ni(2)-O(1) bond lengths are 2.12 Å. Both Ni(2)-O(2) bond lengths are 2.10 Å. Both Ni(2)-O(3) bond lengths are 2.07 Å. In the third Ni site, Ni(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Ni(3)-O(3) bond lengths are 2.09 Å. All Ni(3)-O(2) bond lengths are 2.14 Å. Sb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SbO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Sb(1)-O(1) bond lengths are 2.00 Å. All Sb(1)-O(2) bond lengths are 2.03 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(2), and one Sb(1) atom to form OLi3Ni2Sb octahedra that share corners with six equivalent O(1)Li3Ni2Sb octahedra, edges with four equivalent O(3)Li2Ni4 octahedra, and edges with eight equivalent O(2)Li2Ni3Sb octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), one Ni(3), and one Sb(1) atom to form OLi2Ni3Sb octahedra that share corners with six equivalent O(2)Li2Ni3Sb octahedra, edges with four equivalent O(2)Li2Ni3Sb octahedra, edges with four equivalent O(3)Li2Ni4 octahedra, and edges with four equivalent O(1)Li3Ni2Sb octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Ni(1), one Ni(3), and two equivalent Ni(2) atoms to form OLi2Ni4 octahedra that share corners with six equivalent O(3)Li2Ni4 octahedra, edges with four equivalent O(1)Li3Ni2Sb octahedra, and edges with eight equivalent O(2)Li2Ni3Sb octahedra. The corner-sharing octahedra are not tilted.