Materials Data on BaLi4 by Materials Project

Abstract

BaLi4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded to twelve Li atoms to form face-sharing LiLi12 cuboctahedra. There are a spread of Li–Li bond distances ranging from 2.87–3.13 Å. In the second Li site, Li is bonded in a 10-coordinate geometry to four Li and six Ba atoms. There are a spread of Li–Li bond distances ranging from 2.89–3.20 Å. There are a spread of Li–Ba bond distances ranging from 3.91–3.94 Å. In the third Li site, Li is bonded in a 12-coordinate geometry to ten Li and two Ba atoms. There are a spread of Li–Li bond distances ranging from 3.02–3.24 Å. There are one shorter (3.82 Å) and one longer (3.83 Å) Li–Ba bond lengths. In the fourth Li site, Li is bonded in a 12-coordinate geometry to ten Li and two equivalent Ba atoms. There are two shorter (3.02 Å) and four longer (3.12 Å) Li–Li bond lengths. Both Li–Ba bond lengths are 3.83 Å. In the fifth Li site, Li is bonded in a 12-coordinate geometry to eight Li and four Ba atoms. There are a spread of Li–Li bond distances ranging from 3.20–3.29 Å. There are a spread of Li–Ba bond distances ranging from 3.80–4.04 Å. In the sixth Li site, Li is bonded in a 12-coordinate geometry to eight Li and four equivalent Ba atoms. The Li–Li bond length is 3.20 Å. There are two shorter (3.80 Å) and two longer (4.04 Å) Li–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to fourteen Li atoms. In the second Ba site, Ba is bonded in a 8-coordinate geometry to fourteen Li atoms.