Materials Data on Y5Mg8Cu5 by Materials Project

Abstract

Y5Cu5Mg8 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Y and four Cu atoms. Both Mg–Y bond lengths are 3.33 Å. There are a spread of Mg–Cu bond distances ranging from 2.74–2.87 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.72 Å. In the third Mg site, Mg is bonded in a distorted L-shaped geometry to two Cu atoms. There are one shorter (2.86 Å) and one longer (2.93 Å) Mg–Cu bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Y and four Cu atoms to form distorted edge-sharing MgY2Cu4 tetrahedra. Both Mg–Y bond lengths are 3.20 Å. There are two shorter (2.68 Å) and two longer (2.82 Å) Mg–Cu bond lengths. In the fifth Mg site, Mg is bonded in a linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are a spread of Y–Cu bond distances ranging from 2.96–3.03 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to six Mg and five Cu atoms. There are four shorter (3.07 Å) and one longer (3.11 Å) Y–Cu bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to four Cu atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) Y–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six Mg and three Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to three Mg and six Y atoms.