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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd2Ga3Cu by Materials Project

Nd2CuGa3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Nd–Cu bond lengths are 3.01 Å. There are a spread of Nd–Ga bond distances ranging from 3.08–3.49 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Nd–Cu bond lengths are 3.27 Å. There are six shorter (3.07 Å) and three longer (3.47 Å) Nd–Ga bond lengths. Cu is bonded in a 9-coordinate geometry to six Nd and four Ga atoms. There are three shorter (2.60 Å) and one longer (3.25 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 Nd and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Nd and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.66 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Nd, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(GaCu)2 by Materials Project

Nd(CuGa)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent Ga atoms. All Nd–Cu bond lengths are 3.18 Å. All Nd–Ga bond lengths are 3.35 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Nd, one Cu, and four equivalent Ga atoms. The Cu–Cu bond length is 2.44 Å. All Cu–Ga bond lengths are 2.51 Å. Ga is bonded to four equivalent Nd and four equivalent Cu atoms to form a mixture of distorted face, edge, and corner-sharing GaNd4Cu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGa3Cu by Materials Project

NdCuGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All Nd–Cu bond lengths are 3.38 Å. There are eight shorter (3.22 Å) and four longer (3.38 Å) Nd–Ga bond lengths. Cu is bonded to four equivalent Nd and eight Ga atoms to form distorted CuNd4Ga8 cuboctahedra that share corners with four equivalent GaNd4Ga4Cu4 cuboctahedra, corners with twelve equivalent CuNd4Ga8 cuboctahedra, edges with two equivalent GaNd4Ga4Cu4 cuboctahedra, faces with four equivalent CuNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Cu4 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.97 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 Nd, two equivalent Cu, and three Ga atoms. There are one shorter (2.49 Å) and two longer (2.53 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Nd, four equivalent Cu, and four equivalent Ga atoms to form GaNd4Ga4Cu4 cuboctahedra that share corners with four equivalent CuNd4Ga8 cuboctahedra, corners with twelve equivalent GaNd4Ga4Cu4 cuboctahedra, edges with two equivalent CuNd4Ga8 cuboctahedra, faces with four equivalent CuNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Ga5Cu3 by Materials Project

Nd2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.28 Å) and two longer (3.36 Å) Nd–Cu bond lengths. There are a spread of Nd–Ga bond distances ranging from 3.24–3.36 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Nd 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 Nd and eight Ga atoms to form distorted CuNd4Ga8 cuboctahedra that share corners with four equivalent CuNd4Ga8 cuboctahedra, faces with four equivalent CuNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Cu4 cuboctahedra. There are four shorter (2.53 Å) and four longer (3.00 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Nd 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 Nd, two equivalent Cu, and three Ga atoms. There are one shorter (2.50 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 Nd, four Cu, and one Ga atom. In the third Ga site, Ga is bonded to four equivalent Nd, four equivalent Cu, and four equivalent Ga atoms to form GaNd4Ga4Cu4 cuboctahedra that share corners with four equivalent GaNd4Ga4Cu4 cuboctahedra, faces with four equivalent CuNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗