Materials Data on CeMg6C by Materials Project

Abstract

Mg6CeC 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 9-coordinate geometry to seven Mg and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.45 Å. There are one shorter (3.35 Å) and one longer (3.42 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms. There are four shorter (2.99 Å) and two longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.93 Å. In the third Mg site, Mg is bonded in a single-bond geometry to four Mg and one C atom. The Mg–C bond length is 2.25 Å. In the fourth Mg site, Mg is bonded in a single-bond geometry to six Mg and one C atom. The Mg–C bond length is 2.19 Å. Ce is bonded in a bent 150 degrees geometry to six Mg and two equivalent C atoms. Both Ce–C bond lengths are 2.38 Å. C is bonded to three Mg and two equivalent Ce atoms to form corner-sharing CCe2Mg3 trigonal bipyramids.