DOI: 10.17188/1305096
title: Materials Data on Li4Ni3Sn3(SbO8)2 by Materials Project

description: Li4Ni3Sn3(SbO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four SnO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–2.28 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent SnO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 1.86–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four NiO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ni–O bond distances ranging from 2.02–2.16 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 2.00–2.17 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sn–O bond distances ranging from 2.04–2.14 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sn–O bond distances ranging from 1.99–2.18 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sb–O bond distances ranging from 1.95–2.18 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.17 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni2+, one Sn4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Sn4+, and one Sb5+ atom. In the third O2- site, O2- is bonded to one Li1+, one Ni2+, and two equivalent Sn4+ atoms to form distorted OLiNiSn2 trigonal pyramids that share corners with three equivalent OLiNiSn2 tetrahedra and edges with two equivalent OLiNiSnSb tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Ni2+, and two equivalent Sn4+ atoms to form distorted OLiNiSn2 tetrahedra that share corners with four equivalent OLiNiSnSb tetrahedra and corners with three equivalent OLiNiSn2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one Sn4+ atom to form corner-sharing OLiNi2Sn tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ni2+, one Sn4+, and one Sb5+ atom to form distorted OLiNiSnSb tetrahedra that share corners with three OLiNiSn2 tetrahedra, a cornercorner with one OLiNi2Sn trigonal pyramid, an edgeedge with one OLiNiSnSb tetrahedra, and an edgeedge with one OLiNiSn2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Sn4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ni2+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni2+, one Sn4+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one Sn4+ atom to form distorted corner-sharing OLiNi2Sn trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni2+, one Sn4+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ni2+, and one Sb5+ atom.