Materials Data on Li2B2C by Materials Project

Abstract

Li2B2C crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent C2- atoms to form distorted corner-sharing LiC4 tetrahedra. All Li–C bond lengths are 2.34 Å. In the second Li1+ site, Li1+ is bonded in a 12-coordinate geometry to four equivalent B and four equivalent C2- atoms. All Li–B bond lengths are 2.26 Å. All Li–C bond lengths are 2.34 Å. In the third Li1+ site, Li1+ is bonded in a 11-coordinate geometry to six equivalent B and one C2- atom. There are two shorter (2.30 Å) and four longer (2.38 Å) Li–B bond lengths. The Li–C bond length is 2.41 Å. B is bonded in a distorted single-bond geometry to four Li1+ and one C2- atom. The B–C bond length is 1.54 Å. C2- is bonded in a 2-coordinate geometry to five Li1+ and two equivalent B atoms.