Materials Data on Mg14GaC by Materials Project

Abstract

Mg14GaC 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 3.08–3.22 Å. In the second 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 3.10–3.27 Å. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg, one Ga, and one C atom. Both Mg–Mg bond lengths are 2.88 Å. The Mg–Ga bond length is 3.04 Å. The Mg–C bond length is 2.21 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.48 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, one Ga, and one C atom. There are one shorter (3.28 Å) and one longer (3.32 Å) Mg–Mg bond lengths. The Mg–Ga bond length is 2.91 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 three Mg and one Ga atom. The Mg–Ga bond length is 2.93 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to ten Mg, one Ga, and one C atom. The Mg–Ga bond length is 3.14 Å. The Mg–C bond length is 2.93 Å. Ga is bonded in a 12-coordinate geometry to ten Mg atoms. C is bonded in a 6-coordinate geometry to eight Mg atoms.