Materials Data on Lu6Ga19Pd3 by Materials Project

Abstract

Lu6Pd3Ga19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to one Pd and thirteen Ga atoms. The Lu–Pd bond length is 3.08 Å. There are a spread of Lu–Ga bond distances ranging from 3.02–3.46 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to two Pd and twelve Ga atoms. There are one shorter (3.02 Å) and one longer (3.05 Å) Lu–Pd bond lengths. There are a spread of Lu–Ga bond distances ranging from 3.07–3.40 Å. In the third Lu site, Lu is bonded in a 10-coordinate geometry to two Pd and twelve Ga atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Lu–Pd bond lengths. There are a spread of Lu–Ga bond distances ranging from 3.06–3.40 Å. In the fourth Lu site, Lu is bonded in a 1-coordinate geometry to one Pd and thirteen Ga atoms. The Lu–Pd bond length is 3.01 Å. There are a spread of Lu–Ga bond distances ranging from 3.07–3.44 Å. In the fifth Lu site, Lu is bonded to twelve Ga atoms to form distorted LuGa12 cuboctahedra that share edges with two GaLu4Ga4Pd4 cuboctahedra and faces with two equivalent LuGa12 cuboctahedra. There are a spread of Lu–Ga bond distances ranging from 3.08–3.29 Å. In the sixth Lu site, Lu is bonded to twelve Ga atoms to form distorted LuGa12 cuboctahedra that share edges with two GaLu4Ga4Pd4 cuboctahedra and faces with two equivalent LuGa12 cuboctahedra. There are a spread of Lu–Ga bond distances ranging from 3.10–3.27 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.61–2.77 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.60–2.76 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.58–2.76 Å. There are nineteen 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 2.59–2.74 Å. In the second 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 third Ga site, Ga is bonded in a 10-coordinate geometry to four Lu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.86 Å. In the fourth 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 2.59–2.72 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.80 Å. In the sixth 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 seventh Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are two shorter (2.57 Å) and two longer (2.71 Å) Ga–Ga bond lengths. In the eighth 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 2.59–2.73 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to four Lu and five Ga atoms. There are one shorter (2.52 Å) and one longer (2.65 Å) Ga–Ga bond lengths. In the tenth 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 2.52 Å. In the eleventh 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 2.52 Å. In the twelfth 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 2.54 Å. In the thirteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. In the fourteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. In the fifteenth Ga site, Ga is bonded in a 9-coordinate geometry to four Lu and five Ga atoms. The Ga–Ga bond length is 2.62 Å. In the sixteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. In the seventeenth Ga site, Ga is bonded to four Lu, four Pd, and four Ga atoms to form distorted GaLu4Ga4Pd4 cuboctahedra that share edges with two LuGa12 cuboctahedra and faces with two equivalent GaLu4Ga4Pd4 cuboctahedra. In the eighteenth Ga site, Ga is bonded to four Lu, two equivalent Pd, and six Ga atoms to form distorted GaLu4Ga6Pd2 cuboctahedra that share edges with two LuGa12 cuboctahedra and faces with two equivalent GaLu4Ga6Pd2 cuboctahedra. Both Ga–Ga bond lengths are 2.84 Å. In the nineteenth Ga site, Ga is bonded in a 10-coordinate geometry to two Lu and eight Ga atoms.