Materials Data on Mg14CdC by Materials Project

Abstract

Mg14CdC 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 to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.41 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.25 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg, two equivalent Cd, and one C atom. Both Mg–Mg bond lengths are 3.03 Å. There are one shorter (2.96 Å) and one longer (3.41 Å) Mg–Cd bond lengths. The Mg–C bond length is 2.27 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of distorted edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.45 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one Cd atom. There are one shorter (3.18 Å) and one longer (3.25 Å) Mg–Mg bond lengths. The Mg–Cd bond length is 2.81 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Cd atom. Both Mg–Mg bond lengths are 3.35 Å. The Mg–Cd bond length is 3.17 Å. In the seventh Mg site, Mg is bonded in a single-bond geometry to five Mg and one C atom. The Mg–C bond length is 2.59 Å. Cd is bonded in a 10-coordinate geometry to ten Mg atoms. C is bonded in a 2-coordinate geometry to four Mg atoms.