Materials Data on Li5IO6 by Materials Project

Abstract

Li5O6I is Caswellsilverite-like structured and crystallizes in the trigonal P3_112 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two shorter (2.12 Å) and four longer (2.13 Å) Li–O bond lengths. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent IO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent IO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.10–2.28 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–O bond distances ranging from 2.11–2.14 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent IO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. There are three inequivalent O sites. In the first O site, O is bonded to five Li and one I atom to form a mixture of edge and corner-sharing OLi5I octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The O–I bond length is 1.92 Å. In the second O site, O is bonded to five Li and one I atom to form a mixture of edge and corner-sharing OLi5I octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The O–I bond length is 1.90 Å. In the third O site, O is bonded to five Li and one I atom to form a mixture of edge and corner-sharing OLi5I octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The O–I bond length is 1.91 Å. I is bonded to six O atoms to form IO6 octahedra that share corners with six LiO6 octahedra and edges with twelve LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.