Materials Data on LiSiB6 by Materials Project

Abstract

LiB6Si is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li is bonded in a 11-coordinate geometry to nine B and two equivalent Si atoms. There are a spread of Li–B bond distances ranging from 2.31–2.63 Å. There are one shorter (2.37 Å) and one longer (2.54 Å) Li–Si bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one Li, five B, and one Si atom. There are a spread of B–B bond distances ranging from 1.76–1.82 Å. The B–Si bond length is 2.03 Å. In the second B site, B is bonded in a 8-coordinate geometry to two equivalent Li, five B, and one Si atom. All B–B bond lengths are 1.83 Å. The B–Si bond length is 2.08 Å. In the third B site, B is bonded in a 7-coordinate geometry to one Li, five B, and one Si atom. Both B–B bond lengths are 1.82 Å. The B–Si bond length is 2.06 Å. In the fourth B site, B is bonded in a 8-coordinate geometry to two equivalent Li and six B atoms. There is one shorter (1.80 Å) and one longer (1.94 Å) B–B bond length. Si is bonded in a 6-coordinate geometry to two equivalent Li and four B atoms.