Materials Data on Er2Mg3Ru by Materials Project

Abstract

Mg3Er2Ru crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Er atoms to form a mixture of edge, corner, and face-sharing MgEr4Mg8 cuboctahedra. There are four shorter (3.14 Å) and four longer (3.36 Å) Mg–Mg bond lengths. All Mg–Er bond lengths are 3.48 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MgMg12 cuboctahedra, edges with sixteen equivalent MgEr4Mg8 cuboctahedra, and faces with sixteen MgEr4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.36 Å. Er is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ru atoms. All Er–Ru bond lengths are 2.89 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Er atoms.