Materials Data on Tb3Ga8Au3 by Materials Project

Abstract

Tb3Au3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Au and twelve Ga atoms to form distorted TbGa12Au4 cuboctahedra that share corners with four equivalent AuTb4Ga4Au4 cuboctahedra, faces with two equivalent TbGa12Au4 cuboctahedra, and faces with two equivalent AuTb4Ga4Au4 cuboctahedra. All Tb–Au bond lengths are 3.61 Å. There are eight shorter (3.24 Å) and four longer (3.27 Å) Tb–Ga bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to four Au and ten Ga atoms. There are two shorter (3.19 Å) and two longer (3.34 Å) Tb–Au bond lengths. There are a spread of Tb–Ga bond distances ranging from 3.11–3.41 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Tb, four equivalent Au, and four equivalent Ga atoms to form distorted AuTb4Ga4Au4 cuboctahedra that share corners with four equivalent TbGa12Au4 cuboctahedra, faces with two equivalent TbGa12Au4 cuboctahedra, and faces with two equivalent AuTb4Ga4Au4 cuboctahedra. All Au–Au bond lengths are 2.92 Å. All Au–Ga bond lengths are 2.79 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to four Tb, two equivalent Au, and six Ga atoms. There are two shorter (2.62 Å) and four longer (2.86 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 Tb, three Au, and three equivalent Ga atoms. There are two shorter (2.64 Å) and one longer (2.69 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Tb, one Au, and three equivalent Ga atoms.