Materials Data on LiMg6C by Materials Project

LiMg6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded in a distorted water-like geometry to two equivalent Mg and two equivalent C atoms. Both Li–Mg bond lengths are 3.12 Å. Both Li–C bond lengths are 2.19 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to one Mg and two equivalent C atoms. The Mg–Mg bond length is 3.17 Å. Both Mg–C bond lengths are 2.49 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are four shorter (2.94 Å) and two longer (2.96 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one C atom. The Mg–C bond length is 2.33 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Li and two equivalent Mg atoms. C is bonded in a 8-coordinate geometry to two equivalent Li and six Mg atoms.