DOI: 10.17188/1305932
title: Materials Data on Li5InO4 by Materials Project

description: Li5InO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with two equivalent InO4 trigonal pyramids, corners with six LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, an edgeedge with one LiO4 trigonal pyramid, and an edgeedge with one InO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, corners with two equivalent InO4 trigonal pyramids, edges with two LiO4 tetrahedra, an edgeedge with one LiO4 trigonal pyramid, and an edgeedge with one InO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.30 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, corners with four equivalent InO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with two equivalent InO4 trigonal pyramids, corners with six LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, an edgeedge with one LiO4 trigonal pyramid, and an edgeedge with one InO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, corners with two equivalent InO4 trigonal pyramids, edges with two LiO4 tetrahedra, an edgeedge with one LiO4 trigonal pyramid, and an edgeedge with one InO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In3+ is bonded to four O2- atoms to form InO4 trigonal pyramids that share corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of In–O bond distances ranging from 2.05–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one In3+ atom. In the second O2- site, O2- is bonded to five Li1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OLi5In octahedra. The corner-sharing octahedra tilt angles range from 53–62°. In the third O2- site, O2- is bonded to five Li1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OLi5In octahedra. The corner-sharing octahedra tilt angles range from 53–57°. In the fourth O2- site, O2- is bonded to five Li1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OLi5In octahedra. The corner-sharing octahedra tilt angles range from 53–62°.