Materials Data on Mg6CdC by Materials Project

Abstract

Mg6CdC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted bent 120 degrees geometry to four Mg, two equivalent Cd, and two equivalent C atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.35 Å. There are one shorter (3.20 Å) and one longer (3.24 Å) Mg–Cd bond lengths. Both Mg–C bond lengths are 2.71 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Cd atoms. There are four shorter (2.96 Å) and two longer (3.03 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.22 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, two equivalent Cd, and one C atom. There are one shorter (3.09 Å) and one longer (3.33 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 2.89 Å. The Mg–C bond length is 2.24 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. Cd is bonded in a 10-coordinate geometry to ten Mg atoms. C is bonded in a distorted hexagonal planar geometry to six Mg atoms.