Materials Data on LiCaSb by Materials Project
CaLiSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with eight equivalent CaSb5 square pyramids, corners with eight equivalent LiSb4 tetrahedra, edges with six equivalent CaSb5 square pyramids, and edges with two equivalent LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.80–2.94 Å. Ca2+ is bonded to five equivalent Sb3- atoms to form distorted CaSb5 square pyramids that share corners with eight equivalent CaSb5 square pyramids, corners with eight equivalent LiSb4 tetrahedra, edges with six equivalent CaSb5 square pyramids, and edges with six equivalent LiSb4 tetrahedra. There are a spread of Ca–Sb bond distances ranging from 3.21–3.32 Å. Sb3- is bonded in a 9-coordinate geometry to four equivalent Li1+ and five equivalent Ca2+ atoms.