Materials Data on Li5InO4 by Materials Project

Abstract

Li5InO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent InO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.37 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent InO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, and edges with four equivalent LiO4 trigonal pyramids. There is two shorter (1.95 Å) and two longer (2.04 Å) Li–O bond length. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, and edges with four equivalent LiO4 trigonal pyramids. There are two shorter (2.06 Å) and two longer (2.09 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one In3+ atom to form a mixture of corner and edge-sharing OLi5In octahedra. The corner-sharing octahedra tilt angles range from 64–66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one In3+ atom.