Materials Data on NdMg12 by Materials Project

Abstract

Mg12Nd crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two equivalent Nd atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.31 Å. Both Mg–Nd bond lengths are 3.74 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Nd atom. There are one shorter (3.01 Å) and four longer (3.15 Å) Mg–Mg bond lengths. The Mg–Nd bond length is 3.61 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nd atoms to form a mixture of distorted face, edge, and corner-sharing MgNd2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. Both Mg–Nd bond lengths are 3.92 Å. Nd is bonded in a 12-coordinate geometry to twenty Mg atoms.