Materials Data on Mg14FeC by Materials Project

Abstract

Mg14FeC 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 2.96–3.22 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 3.12–3.26 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg, one Fe, and one C atom. Both Mg–Mg bond lengths are 2.86 Å. The Mg–Fe bond length is 2.91 Å. The Mg–C bond length is 2.26 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 3.06–3.44 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to three Mg, one Fe, and one C atom. The Mg–Mg bond length is 3.08 Å. The Mg–Fe bond length is 2.82 Å. The Mg–C bond length is 2.28 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to three Mg and one Fe atom. The Mg–Fe bond length is 2.75 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to eight Mg and one Fe atom. The Mg–Fe bond length is 2.94 Å. Fe is bonded in a 10-coordinate geometry to ten Mg atoms. C is bonded in a distorted pentagonal pyramidal geometry to six Mg atoms.