Materials Data on Li5ReO6 by Materials Project

Abstract

Li5ReO6 is Caswellsilverite-like structured and crystallizes in the trigonal P3_112 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent ReO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are four shorter (2.09 Å) and two longer (2.10 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 ReO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent ReO6 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 2.08–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.07 Å) and two longer (2.26 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent ReO6 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 2.08–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent ReO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.08–2.10 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six LiO6 octahedra and edges with twelve LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Re–O bond distances ranging from 1.89–1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Re7+ atom to form a mixture of corner and edge-sharing OLi5Re octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to five Li1+ and one Re7+ atom to form a mixture of corner and edge-sharing OLi5Re octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to five Li1+ and one Re7+ atom to form a mixture of corner and edge-sharing OLi5Re octahedra. The corner-sharing octahedra tilt angles range from 0–7°.