Materials Data on YMg5 by Materials Project

Abstract

Mg5Y crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form distorted MgY2Mg10 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with six equivalent YY2Mg10 cuboctahedra, edges with twelve MgY3Mg9 cuboctahedra, faces with three equivalent YY2Mg10 cuboctahedra, and faces with seventeen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.49 Å. Both Mg–Y bond lengths are 3.26 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with two equivalent YY2Mg10 cuboctahedra, edges with sixteen MgY2Mg10 cuboctahedra, faces with five equivalent YY2Mg10 cuboctahedra, and faces with fifteen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.31 Å. There are two shorter (3.36 Å) and one longer (3.38 Å) Mg–Y bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with three equivalent YY2Mg10 cuboctahedra, edges with fifteen MgY2Mg10 cuboctahedra, faces with three equivalent YY2Mg10 cuboctahedra, and faces with seventeen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.37 Å. Both Mg–Y bond lengths are 3.36 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Y atom to form MgYMg11 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with four equivalent YY2Mg10 cuboctahedra, edges with fourteen MgY2Mg10 cuboctahedra, faces with four equivalent YY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg10 cuboctahedra. There are two shorter (3.22 Å) and two longer (3.24 Å) Mg–Mg bond lengths. The Mg–Y bond length is 3.25 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form distorted MgY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with three equivalent YY2Mg10 cuboctahedra, edges with fifteen MgY2Mg10 cuboctahedra, faces with three equivalent YY2Mg10 cuboctahedra, and faces with seventeen MgY2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. Both Mg–Y bond lengths are 3.30 Å. Y is bonded to ten Mg and two equivalent Y atoms to form YY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with eighteen MgY2Mg10 cuboctahedra, faces with two equivalent YY2Mg10 cuboctahedra, and faces with eighteen MgY2Mg10 cuboctahedra. Both Y–Y bond lengths are 3.24 Å.