Materials Data on ErMg5 by Materials Project

Abstract

Mg5Er is Magnesium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent ErEr2Mg10 cuboctahedra, edges with ten MgEr4Mg8 cuboctahedra, faces with two equivalent ErEr2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.27 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Er atoms to form MgEr4Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent ErEr2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent ErEr2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.35 Å. All Mg–Er bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Er atoms to form MgEr2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent ErEr2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Er bond lengths are 3.33 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Er atoms to form MgEr2Mg10 cuboctahedra that share corners with six equivalent ErEr2Mg10 cuboctahedra, corners with twelve MgEr2Mg10 cuboctahedra, edges with three equivalent ErEr2Mg10 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent ErEr2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.17 Å) and two longer (3.22 Å) Mg–Mg bond lengths. Both Mg–Er bond lengths are 3.29 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Er atoms to form MgEr2Mg10 cuboctahedra that share corners with six equivalent ErEr2Mg10 cuboctahedra, corners with twelve MgEr2Mg10 cuboctahedra, edges with three equivalent ErEr2Mg10 cuboctahedra, edges with fifteen MgEr4Mg8 cuboctahedra, faces with two equivalent ErEr2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.22 Å. Both Mg–Er bond lengths are 3.34 Å. Er is bonded to ten Mg and two equivalent Er atoms to form ErEr2Mg10 cuboctahedra that share corners with six equivalent ErEr2Mg10 cuboctahedra, corners with twelve MgEr2Mg10 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent ErEr2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Er–Er bond lengths are 3.22 Å.