Materials Data on Mg14BC by Materials Project

Abstract

Mg14BC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.30 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.26 Å. In the third Mg site, Mg is bonded in an L-shaped geometry to two equivalent Mg, one B, and one C atom. Both Mg–Mg bond lengths are 2.87 Å. The Mg–B bond length is 2.36 Å. The Mg–C bond length is 2.25 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.35 Å. In the fifth Mg site, Mg is bonded in an L-shaped geometry to two equivalent Mg, one B, and one C atom. There are one shorter (3.16 Å) and one longer (3.40 Å) Mg–Mg bond lengths. The Mg–B bond length is 2.48 Å. The Mg–C bond length is 2.39 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one B atom. Both Mg–Mg bond lengths are 3.31 Å. The Mg–B bond length is 2.75 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one C atom. The Mg–C bond length is 2.85 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. C is bonded in a 6-coordinate geometry to eight Mg atoms.