Materials Data on Lu3Ga9Pd2 by Materials Project

Abstract

Lu3Pd2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share edges with two equivalent GaLu4Ga4Pd4 cuboctahedra and faces with two equivalent LuGa12 cuboctahedra. There are eight shorter (3.13 Å) and four longer (3.17 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 10-coordinate geometry to two equivalent Pd and twelve Ga atoms. Both Lu–Pd bond lengths are 3.02 Å. There are a spread of Lu–Ga bond distances ranging from 3.06–3.35 Å. Pd is bonded in a 10-coordinate geometry to two equivalent Lu and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.61–2.75 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.71 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.50 Å. In the third Ga site, Ga is bonded to four equivalent Lu, four equivalent Pd, and four equivalent Ga atoms to form distorted GaLu4Ga4Pd4 cuboctahedra that share edges with two equivalent LuGa12 cuboctahedra and faces with two equivalent GaLu4Ga4Pd4 cuboctahedra.