Materials Data on Mg14SbC by Materials Project

Abstract

Mg14CSb 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 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 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 2.99–3.39 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg, one C, and two equivalent Sb atoms. Both Mg–Mg bond lengths are 3.00 Å. The Mg–C bond length is 2.19 Å. There are one shorter (3.06 Å) and one longer (3.40 Å) Mg–Sb bond lengths. 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 3.04–3.32 Å. In the fifth Mg site, Mg is bonded in a single-bond geometry to five Mg and one Sb atom. There are one shorter (3.17 Å) and one longer (3.36 Å) Mg–Mg bond lengths. The Mg–Sb bond length is 2.92 Å. In the sixth Mg site, Mg is bonded in a single-bond geometry to three Mg and one C atom. The Mg–C bond length is 2.25 Å. In the seventh Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Sb atom. The Mg–Sb bond length is 3.32 Å. C is bonded in a distorted see-saw-like geometry to four Mg atoms. Sb is bonded in a 10-coordinate geometry to ten Mg atoms.