Materials Data on LiCaSi2 by Materials Project

Abstract

LiCaSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Li–Si bond distances ranging from 2.64–2.72 Å. Ca is bonded in a 6-coordinate geometry to nine Si atoms. There are a spread of Ca–Si bond distances ranging from 3.08–3.32 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to two equivalent Li, five equivalent Ca, and two equivalent Si atoms. Both Si–Si bond lengths are 2.36 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Li, four equivalent Ca, and two equivalent Si atoms.