Materials Data on Ba2LiSi3 by Materials Project

Abstract

Ba2LiSi3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six Ba and three Si atoms. There are a spread of Li–Ba bond distances ranging from 3.51–3.53 Å. There are one shorter (2.66 Å) and two longer (2.67 Å) Li–Si bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Li and eight Si atoms to form a mixture of distorted edge and face-sharing BaLi4Si8 cuboctahedra. There are a spread of Ba–Si bond distances ranging from 3.51–3.61 Å. In the second Ba site, Ba is bonded to two equivalent Li and ten Si atoms to form a mixture of distorted edge and face-sharing BaLi2Si10 cuboctahedra. There are a spread of Ba–Si bond distances ranging from 3.38–3.62 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to one Li and six Ba atoms. In the second Si site, Si is bonded in a distorted single-bond geometry to one Li and six Ba atoms.