Materials Data on Nd5Mg by Materials Project

Abstract

MgNd5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg is bonded in a distorted q6 geometry to ten Nd atoms. There are a spread of Mg–Nd bond distances ranging from 3.49–3.60 Å. There are five inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve Nd atoms to form NdNd12 cuboctahedra that share corners with eighteen NdNd12 cuboctahedra, edges with ten NdNd8Mg4 cuboctahedra, and faces with eighteen NdNd12 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.60–3.73 Å. In the second Nd site, Nd is bonded to four equivalent Mg and eight Nd atoms to form a mixture of distorted face, edge, and corner-sharing NdNd8Mg4 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.48–3.70 Å. In the third Nd site, Nd is bonded to two equivalent Mg and ten Nd atoms to form a mixture of face, edge, and corner-sharing NdNd10Mg2 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.58–3.70 Å. In the fourth Nd site, Nd is bonded to two equivalent Mg and ten Nd atoms to form NdNd10Mg2 cuboctahedra that share corners with twelve NdNd10Mg2 cuboctahedra, edges with fifteen NdNd12 cuboctahedra, and faces with eighteen NdNd12 cuboctahedra. There are two shorter (3.70 Å) and two longer (3.74 Å) Nd–Nd bond lengths. In the fifth Nd site, Nd is bonded to two equivalent Mg and ten Nd atoms to form distorted NdNd10Mg2 cuboctahedra that share corners with twelve NdNd10Mg2 cuboctahedra, edges with fifteen NdNd8Mg4 cuboctahedra, and faces with eighteen NdNd12 cuboctahedra. Both Nd–Nd bond lengths are 3.70 Å.