Materials Data on Li2NiSnO4 by Materials Project

Abstract

Li2NiSnO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.12 Å) and two longer (2.41 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.12 Å) and two longer (2.34 Å) Li–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent NiO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.11 Å) and four longer (2.12 Å) Ni–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent SnO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.04 Å) and four longer (2.12 Å) Sn–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Ni2+, and one Sn4+ atom to form OLi3Ni2Sn octahedra that share corners with six OLi3Ni2Sn octahedra and edges with twelve OLi3NiSn2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The O–Li bond length is 2.41 Å. In the second O2- site, O2- is bonded to three Li1+, one Ni2+, and two equivalent Sn4+ atoms to form OLi3NiSn2 octahedra that share corners with six equivalent OLi3NiSn2 octahedra and edges with twelve OLi3Ni2Sn octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The O–Li bond length is 2.34 Å. In the third O2- site, O2- is bonded to three Li1+, two equivalent Ni2+, and one Sn4+ atom to form OLi3Ni2Sn octahedra that share corners with six OLi3Ni2Sn octahedra and edges with twelve OLi3NiSn2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded to three Li1+, one Ni2+, and two equivalent Sn4+ atoms to form OLi3NiSn2 octahedra that share corners with six OLi3NiSn2 octahedra and edges with twelve OLi3Ni2Sn octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The O–Ni bond length is 2.11 Å. In the fifth O2- site, O2- is bonded to three Li1+, one Ni2+, and two equivalent Sn4+ atoms to form OLi3NiSn2 octahedra that share corners with six OLi3NiSn2 octahedra and edges with twelve OLi3Ni2Sn octahedra. The corner-sharing octahedra tilt angles range from 0–6°. Both O–Li bond lengths are 2.12 Å. The O–Ni bond length is 2.11 Å. Both O–Sn bond lengths are 2.12 Å.