Materials Data on YMg by Materials Project

Abstract

MgY crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Y atoms. There are two shorter (3.32 Å) and four longer (3.38 Å) Mg–Mg bond lengths. There are two shorter (3.26 Å) and two longer (3.32 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Y atoms. Both Mg–Mg bond lengths are 3.29 Å. There are four shorter (3.37 Å) and two longer (3.42 Å) Mg–Y bond lengths. In the third Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Y atoms. There are two shorter (3.34 Å) and two longer (3.46 Å) Mg–Y bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded to six Mg and six Y atoms to form distorted YY6Mg6 cuboctahedra that share corners with twelve YY6Mg6 cuboctahedra, edges with three equivalent YY8Mg4 cuboctahedra, and faces with twelve YY6Mg6 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.44–3.61 Å. In the second Y site, Y is bonded to four Mg and eight Y atoms to form a mixture of distorted edge, face, and corner-sharing YY8Mg4 cuboctahedra. There are four shorter (3.42 Å) and two longer (3.61 Å) Y–Y bond lengths. In the third Y site, Y is bonded to four Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, edges with four equivalent YY8Mg4 cuboctahedra, and faces with fourteen YY6Mg6 cuboctahedra. Both Y–Y bond lengths are 3.61 Å.