Li2NiSnO4 is alpha Po-derived structured and crystallizes in the monoclinic P2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Sn(1)O6 octahedra, corners with four equivalent Sn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Sn(2)O6 octahedra, corners with four equivalent Sn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Sn(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the third Li site, Li(3) 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(1)O6 octahedra, 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 Ni(1)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, and edges with two equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Ni(1) 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(3)O6 octahedra, 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 Ni(1)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, and edges with two equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form SnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Sn(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the second Sn site, Sn(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form SnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), two equivalent Ni(1), and one Sn(1) atom to form OLi3Ni2Sn octahedra that share corners with two equivalent O(1)Li3Ni2Sn octahedra, corners with four equivalent O(2)Li3Ni2Sn octahedra, edges with two equivalent O(1)Li3Ni2Sn octahedra, edges with two equivalent O(2)Li3Ni2Sn octahedra, and edges with eight equivalent O(3)Li3NiSn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), two equivalent Ni(1), and one Sn(2) atom to form OLi3Ni2Sn octahedra that share corners with two equivalent O(2)Li3Ni2Sn octahedra, corners with four equivalent O(1)Li3Ni2Sn octahedra, edges with two equivalent O(1)Li3Ni2Sn octahedra, edges with two equivalent O(2)Li3Ni2Sn octahedra, and edges with eight equivalent O(3)Li3NiSn2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Sn(1), and one Sn(2) atom to form OLi3NiSn2 octahedra that share corners with six equivalent O(3)Li3NiSn2 octahedra, edges with four equivalent O(1)Li3Ni2Sn octahedra, edges with four equivalent O(2)Li3Ni2Sn octahedra, and edges with four equivalent O(3)Li3NiSn2 octahedra. The corner-sharing octahedra are not tilted.
Li2NiSnO4 is alpha Po-derived structured and crystallizes in the monoclinic P2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Sn(1)O6 octahedra, corners with four equivalent Sn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. Both Li(1)-O(1) bond lengths are 2.22 Å. All Li(1)-O(3) bond lengths are 2.22 Å. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Sn(2)O6 octahedra, corners with four equivalent Sn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Sn(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. Both Li(2)-O(2) bond lengths are 2.22 Å. All Li(2)-O(3) bond lengths are 2.22 Å. In the third Li site, Li(3) 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(1)O6 octahedra, 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 Ni(1)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, and edges with two equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Both Li(3)-O(1) bond lengths are 2.23 Å. Both Li(3)-O(2) bond lengths are 2.23 Å. Both Li(3)-O(3) bond lengths are 2.14 Å. Ni(1) 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(3)O6 octahedra, 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 Ni(1)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, and edges with two equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Both Ni(1)-O(1) bond lengths are 2.13 Å. Both Ni(1)-O(2) bond lengths are 2.12 Å. Both Ni(1)-O(3) bond lengths are 2.13 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form SnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Sn(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. Both Sn(1)-O(1) bond lengths are 2.05 Å. All Sn(1)-O(3) bond lengths are 2.13 Å. In the second Sn site, Sn(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form SnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Sn(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. Both Sn(2)-O(2) bond lengths are 2.05 Å. All Sn(2)-O(3) bond lengths are 2.13 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), two equivalent Ni(1), and one Sn(1) atom to form OLi3Ni2Sn octahedra that share corners with two equivalent O(1)Li3Ni2Sn octahedra, corners with four equivalent O(2)Li3Ni2Sn octahedra, edges with two equivalent O(1)Li3Ni2Sn octahedra, edges with two equivalent O(2)Li3Ni2Sn octahedra, and edges with eight equivalent O(3)Li3NiSn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), two equivalent Ni(1), and one Sn(2) atom to form OLi3Ni2Sn octahedra that share corners with two equivalent O(2)Li3Ni2Sn octahedra, corners with four equivalent O(1)Li3Ni2Sn octahedra, edges with two equivalent O(1)Li3Ni2Sn octahedra, edges with two equivalent O(2)Li3Ni2Sn octahedra, and edges with eight equivalent O(3)Li3NiSn2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Sn(1), and one Sn(2) atom to form OLi3NiSn2 octahedra that share corners with six equivalent O(3)Li3NiSn2 octahedra, edges with four equivalent O(1)Li3Ni2Sn octahedra, edges with four equivalent O(2)Li3Ni2Sn octahedra, and edges with four equivalent O(3)Li3NiSn2 octahedra. The corner-sharing octahedra are not tilted.