Materials Data on LiSi2B by Materials Project

Abstract

LiBSi2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Li is bonded in a 2-coordinate geometry to two equivalent B and nine Si atoms. Both Li–B bond lengths are 2.34 Å. There are a spread of Li–Si bond distances ranging from 2.59–2.85 Å. B is bonded to two equivalent Li and four Si atoms to form a mixture of distorted edge and corner-sharing BLi2Si4 octahedra. The corner-sharing octahedral tilt angles are 73°. There are two shorter (2.05 Å) and two longer (2.08 Å) B–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to five equivalent Li, two equivalent B, and two Si atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to four equivalent Li, two equivalent B, and two Si atoms. The Si–Si bond length is 2.51 Å.