Materials Data on Li5B4 by Materials Project
Li5B4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to five B atoms. There are a spread of Li–B bond distances ranging from 2.38–2.52 Å. In the second Li site, Li is bonded in a single-bond geometry to one B atom. The Li–B bond length is 2.16 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six equivalent B atoms. There are three shorter (2.40 Å) and three longer (2.56 Å) Li–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded to six Li and one B atom to form a mixture of distorted edge, face, and corner-sharing BLi6B pentagonal bipyramids. The B–B bond length is 1.62 Å. In the second B site, B is bonded in a 8-coordinate geometry to four Li and three equivalent B atoms.