Materials Data on Er3Ga8Au3 by Materials Project

Abstract

Er3Au3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Ga atoms to form distorted ErGa12 cuboctahedra that share edges with two equivalent AuEr4Ga4Au4 cuboctahedra and faces with two equivalent ErGa12 cuboctahedra. There are eight shorter (3.22 Å) and four longer (3.26 Å) Er–Ga bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to four Au and ten Ga atoms. There are two shorter (3.16 Å) and two longer (3.32 Å) Er–Au bond lengths. There are eight shorter (3.10 Å) and two longer (3.39 Å) Er–Ga bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Er, four equivalent Au, and four equivalent Ga atoms to form distorted AuEr4Ga4Au4 cuboctahedra that share edges with two equivalent ErGa12 cuboctahedra and faces with two equivalent AuEr4Ga4Au4 cuboctahedra. All Au–Au bond lengths are 2.90 Å. All Au–Ga bond lengths are 2.78 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Au, and six Ga atoms. There are two shorter (2.61 Å) and four longer (2.84 Å) Au–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Er, three Au, and three equivalent Ga atoms. There are two shorter (2.63 Å) and one longer (2.66 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Au, and four Ga atoms. The Ga–Ga bond length is 2.48 Å.