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 in a 8-coordinate geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.28 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 3.09–3.38 Å. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg, two equivalent Cd, and one C atom. Both Mg–Mg bond lengths are 2.98 Å. There are one shorter (3.12 Å) and one longer (3.26 Å) Mg–Cd bond lengths. The Mg–C bond length is 2.29 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are two shorter (2.97 Å) and two longer (3.05 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to three Mg, one Cd, and one C atom. There are one shorter (3.20 Å) and one longer (3.38 Å) Mg–Mg bond lengths. The Mg–Cd bond length is 3.00 Å. The Mg–C bond length is 2.52 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to nine Mg and one Cd atom. The Mg–Cd bond length is 3.03 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, one Cd, and one C atom. The Mg–Cd bond length is 3.11 Å. The Mg–C bond length is 2.50 Å. Cd is bonded to twelve Mg atoms to form corner-sharing CdMg12 cuboctahedra. C is bonded in a 8-coordinate geometry to eight Mg atoms.