Materials Data on Li4SeO5 by Materials Project

Abstract

Li4SeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one SeO5 trigonal bipyramid, corners with seven LiO5 trigonal bipyramids, edges with two equivalent SeO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three equivalent SeO5 trigonal bipyramids, corners with five LiO5 trigonal bipyramids, an edgeedge with one SeO5 trigonal bipyramid, and edges with five LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.20 Å. Se6+ is bonded to five O2- atoms to form SeO5 trigonal bipyramids that share corners with eight LiO5 trigonal bipyramids and edges with six LiO5 trigonal bipyramids. There are a spread of Se–O bond distances ranging from 1.74–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Se6+ atom to form a mixture of edge and corner-sharing OLi4Se trigonal bipyramids. In the second O2- site, O2- is bonded to four Li1+ and one Se6+ atom to form a mixture of edge and corner-sharing OLi4Se trigonal bipyramids. In the third O2- site, O2- is bonded to four Li1+ and one Se6+ atom to form a mixture of edge and corner-sharing OLi4Se trigonal bipyramids.