Materials Data on Er2Ga6Cu11 by Materials Project

Abstract

Er2Cu11Ga6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to ten Cu and nine equivalent Ga atoms. There are a spread of Er–Cu bond distances ranging from 3.01–3.33 Å. There are a spread of Er–Ga bond distances ranging from 3.17–3.38 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to one Er, ten Cu, and three equivalent Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.87 Å. All Cu–Ga bond lengths are 2.67 Å. In the second Cu site, Cu is bonded to two equivalent Er, six Cu, and four equivalent Ga atoms to form distorted CuEr2Ga4Cu6 cuboctahedra that share corners with four equivalent CuEr2Ga4Cu6 cuboctahedra, corners with ten equivalent GaEr3Ga2Cu7 cuboctahedra, edges with six equivalent GaEr3Ga2Cu7 cuboctahedra, faces with four equivalent CuEr2Ga4Cu6 cuboctahedra, and faces with six equivalent GaEr3Ga2Cu7 cuboctahedra. All Cu–Cu bond lengths are 2.48 Å. All Cu–Ga bond lengths are 2.51 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Er, six Cu, and four equivalent Ga atoms. Both Cu–Cu bond lengths are 2.58 Å. There are two shorter (2.62 Å) and two longer (2.63 Å) Cu–Ga bond lengths. Ga is bonded to three equivalent Er, seven Cu, and two equivalent Ga atoms to form distorted GaEr3Ga2Cu7 cuboctahedra that share corners with five equivalent CuEr2Ga4Cu6 cuboctahedra, corners with ten equivalent GaEr3Ga2Cu7 cuboctahedra, edges with three equivalent CuEr2Ga4Cu6 cuboctahedra, edges with five equivalent GaEr3Ga2Cu7 cuboctahedra, faces with three equivalent CuEr2Ga4Cu6 cuboctahedra, and faces with seven equivalent GaEr3Ga2Cu7 cuboctahedra. Both Ga–Ga bond lengths are 2.60 Å.