Materials Data on NaLiTe by Materials Project

Abstract

NaLiTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to five equivalent Te2- atoms to form distorted NaTe5 trigonal bipyramids that share corners with eight equivalent LiTe4 tetrahedra, corners with eight equivalent NaTe5 trigonal bipyramids, edges with six equivalent LiTe4 tetrahedra, and edges with six equivalent NaTe5 trigonal bipyramids. There are a spread of Na–Te bond distances ranging from 3.17–3.31 Å. Li1+ is bonded to four equivalent Te2- atoms to form LiTe4 tetrahedra that share corners with eight equivalent LiTe4 tetrahedra, corners with eight equivalent NaTe5 trigonal bipyramids, edges with two equivalent LiTe4 tetrahedra, and edges with six equivalent NaTe5 trigonal bipyramids. There are a spread of Li–Te bond distances ranging from 2.82–2.87 Å. Te2- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Li1+ atoms.