Materials Data on NaLiSe by Materials Project

Abstract

NaLiSe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to five equivalent Se2- atoms to form distorted NaSe5 trigonal bipyramids that share corners with eight equivalent LiSe4 tetrahedra, corners with eight equivalent NaSe5 trigonal bipyramids, edges with six equivalent LiSe4 tetrahedra, and edges with six equivalent NaSe5 trigonal bipyramids. There are one shorter (2.95 Å) and four longer (3.07 Å) Na–Se bond lengths. Li1+ is bonded to four equivalent Se2- atoms to form LiSe4 tetrahedra that share corners with eight equivalent LiSe4 tetrahedra, corners with eight equivalent NaSe5 trigonal bipyramids, edges with two equivalent LiSe4 tetrahedra, and edges with six equivalent NaSe5 trigonal bipyramids. There are a spread of Li–Se bond distances ranging from 2.61–2.68 Å. Se2- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Li1+ atoms.