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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm2Ga3Cu by Materials Project

Sm2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Sm–Cu bond lengths are 2.97 Å. There are a spread of Sm–Ga bond distances ranging from 3.04–3.45 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Sm–Cu bond lengths are 3.24 Å. There are six shorter (3.03 Å) and three longer (3.44 Å) Sm–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six Sm and four Ga atoms. There are three shorter (2.58 Å) and one longer (3.16 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 Sm and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sm and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.64 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Sm, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga3Cu by Materials Project

Sm2CuGa3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Cu and ten Ga atoms to form a mixture of face and edge-sharing SmGa10Cu2 cuboctahedra. Both Sm–Cu bond lengths are 3.13 Å. There are a spread of Sm–Ga bond distances ranging from 3.16–3.23 Å. In the second Sm site, Sm is bonded to four equivalent Cu and eight Ga atoms to form a mixture of face and edge-sharing SmGa8Cu4 cuboctahedra. All Sm–Cu bond lengths are 3.16 Å. There are a spread of Sm–Ga bond distances ranging from 3.10–3.19 Å. Cu is bonded in a 9-coordinate geometry to six Sm and three Ga atoms. There are one shorter (2.50 Å) and two longer (2.51 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 Sm and three Ga atoms. All Ga–Ga bond lengths are 2.59 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sm, two equivalent Cu, and one Ga atom. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Sm, one Cu, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGa3Cu by Materials Project

SmCuGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All Sm–Cu bond lengths are 3.38 Å. There are eight shorter (3.19 Å) and four longer (3.38 Å) Sm–Ga bond lengths. Cu is bonded to four equivalent Sm and eight Ga atoms to form distorted CuSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga4Cu4 cuboctahedra, corners with twelve equivalent CuSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga4Cu4 cuboctahedra, faces with four equivalent CuSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.94 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm, two equivalent Cu, and three Ga atoms. There are one shorter (2.47 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Sm, four equivalent Cu, and four equivalent Ga atoms to form GaSm4Ga4Cu4 cuboctahedra that share corners with four equivalent CuSm4Ga8 cuboctahedra, corners with twelve equivalent GaSm4Ga4Cu4 cuboctahedra, edges with two equivalent CuSm4Ga8 cuboctahedra, faces with four equivalent CuSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga5Cu3 by Materials Project

Sm2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.27 Å) and two longer (3.36 Å) Sm–Cu bond lengths. There are a spread of Sm–Ga bond distances ranging from 3.21–3.36 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. In the second Cu site, Cu is bonded to four equivalent Sm and eight Ga atoms to form distorted CuSm4Ga8 cuboctahedra that share corners with four equivalent CuSm4Ga8 cuboctahedra, faces with four equivalent CuSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Cu4 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.98 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm, two equivalent Cu, and three Ga atoms. There are one shorter (2.48 Å) and two longer (2.53 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm, four Cu, and one Ga atom. In the third Ga site, Ga is bonded to four equivalent Sm, four equivalent Cu, and four equivalent Ga atoms to form GaSm4Ga4Cu4 cuboctahedra that share corners with four equivalent GaSm4Ga4Cu4 cuboctahedra, faces with four equivalent CuSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(Ga2Cu)4 by Materials Project

Sm(CuGa2)4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to twelve equivalent Cu and eight Ga atoms. All Sm–Cu bond lengths are 3.39 Å. All Sm–Ga bond lengths are 3.12 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to six equivalent Cu and fourteen Ga atoms. All Sm–Cu bond lengths are 3.49 Å. There are eight shorter (3.18 Å) and six longer (3.30 Å) Sm–Ga bond lengths. Cu is bonded to two Sm, two equivalent Cu, and eight Ga atoms to form distorted CuSm2Ga8Cu2 cuboctahedra that share corners with five equivalent GaSm2Ga6Cu4 cuboctahedra, corners with nine equivalent CuSm2Ga8Cu2 cuboctahedra, edges with three equivalent CuSm2Ga8Cu2 cuboctahedra, edges with three equivalent GaSm2Ga6Cu4 cuboctahedra, faces with two equivalent GaSm2Ga6Cu4 cuboctahedra, and faces with eight equivalent CuSm2Ga8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.61 Å. There are a spread of Cu–Ga bond distances ranging from 2.62–2.78 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Sm, four equivalent Cu, and six Ga atoms to form distorted GaSm2Ga6Cu4 cuboctahedra that share corners with four equivalent GaSm2Ga6Cu4 cuboctahedra, corners with ten equivalent CuSm2Ga8Cu2 cuboctahedra, an edgeedge with one GaSm2Ga6Cu4 cuboctahedra, edges with six equivalent CuSm2Ga8Cu2 cuboctahedra, faces with four equivalent CuSm2Ga8Cu2 cuboctahedra, and faces with five equivalent GaSm2Ga6Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.73–2.85 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Sm, three equivalent Cu, and four Ga atoms. The Ga–Ga bond length is 2.62 Å. In the third Ga site, Ga is bonded in a 8-coordinate geometry to one Sm, six equivalent Cu, and seven Ga atoms. There are one shorter (2.73 Å) and six longer (3.01 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 5-coordinate geometry to one Sm, four equivalent Cu, and three Ga atoms. The Ga–Ga bond length is 2.77 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm, four equivalent Cu, and six Ga atoms. Both Ga–Ga bond lengths are 2.68 Å.

36 MATERIALS SCIENCE↗