Materials Data on Lu6(Ga3Co)7 by Materials Project

Abstract

Lu6(CoGa3)7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six Co and twelve Ga atoms. There are four shorter (3.20 Å) and two longer (3.29 Å) Lu–Co bond lengths. There are a spread of Lu–Ga bond distances ranging from 3.06–3.26 Å. In the second Lu site, Lu is bonded to one Co and eleven Ga atoms to form distorted LuGa11Co cuboctahedra that share corners with six equivalent LuGa11Co cuboctahedra, edges with two equivalent CoLu4Ga8 cuboctahedra, a faceface with one CoLu4Ga8 cuboctahedra, and faces with four equivalent LuGa11Co cuboctahedra. The Lu–Co bond length is 2.95 Å. There are a spread of Lu–Ga bond distances ranging from 2.87–3.15 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Lu and eight equivalent Ga atoms to form CoLu4Ga8 cuboctahedra that share edges with eight equivalent LuGa11Co cuboctahedra, faces with two equivalent CoLu4Ga8 cuboctahedra, and faces with four equivalent LuGa11Co cuboctahedra. All Co–Ga bond lengths are 2.82 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to two equivalent Lu and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.38–2.47 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to two equivalent Lu and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.39–2.52 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to three Lu, two equivalent Co, and three Ga atoms. There are two shorter (2.80 Å) and one longer (2.90 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Lu, four equivalent Co, and four equivalent Ga atoms to form face-sharing GaLu4Ga4Co4 cuboctahedra. All Ga–Ga bond lengths are 2.68 Å. In the third Ga site, Ga is bonded in a distorted pentagonal planar geometry to two equivalent Lu and three Co atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to three Lu, two equivalent Co, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.91 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Lu, four equivalent Co, and four Ga atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to four Lu, two Co, and four Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Lu, two equivalent Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.72 Å.