Materials Data on YMg2 by Materials Project

Abstract

Mg2Y crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.31–3.42 Å. There are one shorter (3.28 Å) and two longer (3.34 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to seven Mg and five Y atoms to form distorted MgY5Mg7 cuboctahedra that share corners with twelve MgY5Mg7 cuboctahedra, edges with three equivalent MgY4Mg8 cuboctahedra, edges with eight YY4Mg8 cuboctahedra, faces with five MgY5Mg7 cuboctahedra, and faces with eight YY4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.45 Å. There are a spread of Mg–Y bond distances ranging from 3.29–3.53 Å. In the third Mg site, Mg is bonded to eight Mg and four Y atoms to form distorted MgY4Mg8 cuboctahedra that share corners with twelve MgY5Mg7 cuboctahedra, edges with three equivalent MgY5Mg7 cuboctahedra, edges with six YY4Mg8 cuboctahedra, faces with five MgY5Mg7 cuboctahedra, and faces with nine YY4Mg8 cuboctahedra. There are two shorter (3.29 Å) and two longer (3.31 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.31–3.49 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and four Y atoms. Both Mg–Mg bond lengths are 3.31 Å. There are two shorter (3.32 Å) and two longer (3.37 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with twelve YY4Mg8 cuboctahedra, edges with three equivalent YY4Mg8 cuboctahedra, edges with six MgY5Mg7 cuboctahedra, faces with five YY4Mg8 cuboctahedra, and faces with nine MgY5Mg7 cuboctahedra. There are two shorter (3.31 Å) and two longer (3.48 Å) Y–Y bond lengths. In the second Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with twelve YY4Mg8 cuboctahedra, edges with three equivalent YY4Mg8 cuboctahedra, edges with eight MgY5Mg7 cuboctahedra, faces with five YY4Mg8 cuboctahedra, and faces with eight MgY5Mg7 cuboctahedra. Both Y–Y bond lengths are 3.31 Å.