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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ErGa2Cu3 by Materials Project

ErCu3Ga2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er is bonded in a distorted hexagonal planar geometry to ten Cu and eight equivalent Ga atoms. There are a spread of Er–Cu bond distances ranging from 2.94–3.31 Å. All Er–Ga bond lengths are 3.28 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Er, four equivalent Cu, and four equivalent Ga atoms to form distorted CuEr4Ga4Cu4 cuboctahedra that share corners with eight equivalent CuEr4Ga4Cu4 cuboctahedra, corners with eight equivalent GaEr4Ga2Cu6 cuboctahedra, edges with two equivalent CuEr4Ga4Cu4 cuboctahedra, edges with eight equivalent GaEr4Ga2Cu6 cuboctahedra, faces with two equivalent CuEr4Ga4Cu4 cuboctahedra, and faces with eight equivalent GaEr4Ga2Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. All Cu–Ga bond lengths are 2.55 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, two equivalent Cu, and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.55 Å. Ga is bonded to four equivalent Er, six Cu, and two equivalent Ga atoms to form distorted GaEr4Ga2Cu6 cuboctahedra that share corners with four equivalent CuEr4Ga4Cu4 cuboctahedra, corners with twelve equivalent GaEr4Ga2Cu6 cuboctahedra, edges with four equivalent CuEr4Ga4Cu4 cuboctahedra, edges with six equivalent GaEr4Ga2Cu6 cuboctahedra, faces with four equivalent CuEr4Ga4Cu4 cuboctahedra, and faces with six equivalent GaEr4Ga2Cu6 cuboctahedra. Both Ga–Ga bond lengths are 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2GaCu by Materials Project

Er2CuGa is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Ga atoms. All Er–Cu bond lengths are 3.00 Å. All Er–Ga bond lengths are 3.07 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ga3Cu by Materials Project

Er2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Er–Cu bond lengths are 2.87 Å. There are a spread of Er–Ga bond distances ranging from 2.96–3.38 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Er–Cu bond lengths are 3.20 Å. There are six shorter (2.95 Å) and three longer (3.36 Å) Er–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six Er and four Ga atoms. There are three shorter (2.55 Å) and one longer (2.94 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Er, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 3.08 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Er and four Ga atoms. All Ga–Ga bond lengths are 2.61 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ga6Cu11 by Materials Project

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.

36 MATERIALS SCIENCE↗