Materials Data on Y5Mg by Materials Project

Abstract

MgY5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Y atoms. There are a spread of Mg–Y bond distances ranging from 3.48–3.60 Å. There are five inequivalent Y sites. In the first Y site, Y is bonded to twelve Y atoms to form YY12 cuboctahedra that share corners with eighteen YY12 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, and faces with eighteen YY12 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.49–3.63 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form a mixture of edge, corner, and face-sharing YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.52–3.59 Å. In the third Y site, Y is bonded to two equivalent Mg and ten Y atoms to form a mixture of edge, corner, and face-sharing YY10Mg2 cuboctahedra. There are four shorter (3.49 Å) and two longer (3.59 Å) Y–Y bond lengths. In the fourth Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with twelve YY10Mg2 cuboctahedra, edges with fifteen YY8Mg4 cuboctahedra, and faces with eighteen YY12 cuboctahedra. There are two shorter (3.59 Å) and two longer (3.60 Å) Y–Y bond lengths. In the fifth Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with twelve YY10Mg2 cuboctahedra, edges with fifteen YY12 cuboctahedra, and faces with eighteen YY12 cuboctahedra. Both Y–Y bond lengths are 3.59 Å.