Materials Data on LiB6C by Materials Project
LiB6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to ten B and two equivalent C atoms. There are a spread of Li–B bond distances ranging from 2.22–2.60 Å. Both Li–C bond lengths are 2.24 Å. There are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to two equivalent Li, four B, and one C atom. There is two shorter (1.80 Å) and two longer (1.83 Å) B–B bond length. The B–C bond length is 1.60 Å. In the second B site, B is bonded in a 8-coordinate geometry to two equivalent Li and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the third B site, B is bonded in a distorted single-bond geometry to four B and one C atom. Both B–B bond lengths are 1.83 Å. The B–C bond length is 1.58 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 (1.76 Å) and one longer (1.83 Å) B–B bond length. In the fifth B site, B is bonded in a 8-coordinate geometry to two equivalent Li and six B atoms. C is bonded in a 2-coordinate geometry to two equivalent Li, two B, and one C atom. The C–C bond length is 1.38 Å.