Materials Data on Li5B4 by Materials Project

Abstract

Li5B4 is beta Plutonium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and six B atoms. There are one shorter (2.27 Å) and one longer (2.35 Å) Li–Li bond lengths. There are a spread of Li–B bond distances ranging from 2.20–2.45 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to two equivalent Li and seven B atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Li–Li bond lengths. There are a spread of Li–B bond distances ranging from 2.37–2.81 Å. In the third Li site, Li is bonded to eight Li and four equivalent B atoms to form a mixture of face and corner-sharing LiLi8B4 cuboctahedra. There are one shorter (2.30 Å) and one longer (2.41 Å) Li–Li bond lengths. There are two shorter (2.72 Å) and two longer (2.80 Å) Li–B bond lengths. In the fourth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and six B atoms. There are a spread of Li–B bond distances ranging from 2.17–2.47 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to four Li and four B atoms. There are a spread of B–B bond distances ranging from 1.72–1.97 Å. In the second B site, B is bonded in a 12-coordinate geometry to ten Li and two B atoms. The B–B bond length is 1.73 Å. In the third B site, B is bonded in a 10-coordinate geometry to six Li and four B atoms.