Materials Data on Ba2LiGe3 by Materials Project

Abstract

LiBa2Ge3 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 Ge atoms. There are four shorter (3.58 Å) and two longer (3.60 Å) Li–Ba bond lengths. There are one shorter (2.62 Å) and two longer (2.65 Å) Li–Ge bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Li and eight Ge atoms to form a mixture of distorted edge and face-sharing BaLi4Ge8 cuboctahedra. There are a spread of Ba–Ge bond distances ranging from 3.53–3.63 Å. In the second Ba site, Ba is bonded to two equivalent Li and ten Ge atoms to form a mixture of distorted edge and face-sharing BaLi2Ge10 cuboctahedra. There are a spread of Ba–Ge bond distances ranging from 3.45–3.69 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Ba atoms. In the second Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Ba atoms.