Materials Data on Nd6Mg23C by Materials Project

Abstract

Mg23Nd6C crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to ten Mg and three equivalent Nd atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.45 Å. All Mg–Nd bond lengths are 3.73 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Nd atoms to form MgNd4Mg8 cuboctahedra that share corners with twelve MgNd4Mg8 cuboctahedra, edges with two equivalent CNd6 octahedra, and faces with sixteen MgNd4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.93 Å. All Mg–Nd bond lengths are 3.72 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent Nd atoms to form MgNd3Mg9 cuboctahedra that share corners with twelve MgNd4Mg8 cuboctahedra, faces with twelve MgNd4Mg8 cuboctahedra, and a faceface with one CNd6 octahedra. All Mg–Mg bond lengths are 3.20 Å. All Mg–Nd bond lengths are 3.48 Å. Nd is bonded in a single-bond geometry to twelve Mg and one C atom. The Nd–C bond length is 2.64 Å. C is bonded to six equivalent Nd atoms to form CNd6 octahedra that share edges with twelve equivalent MgNd4Mg8 cuboctahedra and faces with eight equivalent MgNd3Mg9 cuboctahedra.