Materials Data on YMg4Cu by Materials Project

Abstract

YMg4Cu crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.28 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to one Mg and two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.69 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Cu atom. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Cu bond length is 2.83 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Cu atom. The Mg–Cu bond length is 2.83 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. In the sixth Mg site, Mg is bonded in a distorted square co-planar geometry to four equivalent Cu atoms. All Mg–Cu bond lengths are 2.98 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Y–Cu bond lengths are 2.96 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Y–Cu bond lengths are 2.97 Å. Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms.