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DOE OSTI2020

Materials Data on NdInCu2 by Materials Project

NdInCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a distorted body-centered cubic geometry to eight equivalent Cu and six equivalent In atoms. All Nd–Cu bond lengths are 2.94 Å. All Nd–In bond lengths are 3.39 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent In atoms. All Cu–In bond lengths are 2.94 Å. In is bonded in a 8-coordinate geometry to six equivalent Nd and eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdInCu by Materials Project

NdCuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to five Cu and six equivalent In atoms. There are four shorter (3.07 Å) and one longer (3.14 Å) Nd–Cu bond lengths. There are two shorter (3.29 Å) and four longer (3.42 Å) Nd–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent In atoms. All Cu–In bond lengths are 2.91 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent In atoms. All Cu–In bond lengths are 2.79 Å. In is bonded in a 12-coordinate geometry to six equivalent Nd and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(InCu3)3 by Materials Project

Nd2(Cu3In)3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to fourteen Cu and five In atoms. There are a spread of Nd–Cu bond distances ranging from 2.98–3.58 Å. There are a spread of Nd–In bond distances ranging from 3.09–3.47 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to fourteen Cu and six In atoms. There are a spread of Nd–Cu bond distances ranging from 3.02–3.43 Å. There are four shorter (3.05 Å) and two longer (3.38 Å) Nd–In bond lengths. In the third Nd site, Nd is bonded in a 8-coordinate geometry to twelve Cu and six In atoms. There are a spread of Nd–Cu bond distances ranging from 3.11–3.36 Å. There are four shorter (3.42 Å) and two longer (3.43 Å) Nd–In bond lengths. There are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three Nd, three Cu, and four In atoms. There are two shorter (2.49 Å) and one longer (2.67 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.70–3.10 Å. In the second Cu site, Cu is bonded to three Nd, six Cu, and three In atoms to form distorted CuNd3In3Cu6 cuboctahedra that share corners with nine CuNd3In3Cu6 cuboctahedra, an edgeedge with one CuNd3In4Cu5 cuboctahedra, and faces with six CuNd3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.68 Å. There are a spread of Cu–In bond distances ranging from 2.63–2.81 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three Nd, six Cu, and three In atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–3.16 Å. There are one shorter (2.84 Å) and two longer (2.95 Å) Cu–In bond lengths. In the fourth Cu site, Cu is bonded to three Nd, five Cu, and four In atoms to form a mixture of distorted edge, corner, and face-sharing CuNd3In4Cu5 cuboctahedra. There are one shorter (2.51 Å) and two longer (2.62 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.75–2.82 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three Nd, six Cu, and three In atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–2.67 Å. There are a spread of Cu–In bond distances ranging from 2.65–2.89 Å. In the sixth Cu site, Cu is bonded to three equivalent Nd, seven Cu, and two equivalent In atoms to form distorted CuNd3In2Cu7 cuboctahedra that share corners with eight CuNd3In3Cu6 cuboctahedra, edges with two equivalent CuNd3In2Cu7 cuboctahedra, and faces with five CuNd3In3Cu6 cuboctahedra. The Cu–Cu bond length is 2.66 Å. Both Cu–In bond lengths are 2.91 Å. In the seventh Cu site, Cu is bonded in a 11-coordinate geometry to three Nd, five Cu, and three In atoms. There are one shorter (2.68 Å) and two longer (3.16 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four Nd and ten Cu atoms. In the second In site, In is bonded in a 1-coordinate geometry to four Nd and ten Cu atoms. In the third In site, In is bonded in a 12-coordinate geometry to three Nd and eight Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdInCu4 by Materials Project

NdCu4In crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent In atoms. All Nd–Cu bond lengths are 3.05 Å. All Nd–In bond lengths are 3.18 Å. Cu is bonded to three equivalent Nd, six equivalent Cu, and three equivalent In atoms to form a mixture of edge, corner, and face-sharing CuNd3In3Cu6 cuboctahedra. There are three shorter (2.59 Å) and three longer (2.61 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 3.05 Å. In is bonded in a 4-coordinate geometry to four equivalent Nd and twelve equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(InCu)6 by Materials Project

NdCu6In6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to twelve Cu and eight In atoms. There are four shorter (3.50 Å) and eight longer (3.55 Å) Nd–Cu bond lengths. There are a spread of Nd–In bond distances ranging from 3.11–3.29 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Nd, four Cu, and six In atoms to form a mixture of distorted face, edge, and corner-sharing CuNd2In6Cu4 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.78 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.75–2.83 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Nd, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.76–2.95 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to one Nd, six Cu, and one In atom. The In–In bond length is 2.99 Å. In the second In site, In is bonded in a 10-coordinate geometry to one Nd, six Cu, and three In atoms. There are one shorter (2.88 Å) and two longer (3.13 Å) In–In bond lengths. In the third In site, In is bonded in a 12-coordinate geometry to two equivalent Nd, six Cu, and two equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdIn2Cu9 by Materials Project

NdCu9In2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to sixteen Cu and four equivalent In atoms. There are eight shorter (3.12 Å) and eight longer (3.37 Å) Nd–Cu bond lengths. All Nd–In bond lengths are 3.38 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four equivalent In atoms to form CuIn4Cu8 cuboctahedra that share corners with sixteen CuNd2In2Cu8 cuboctahedra, edges with two equivalent CuIn4Cu8 cuboctahedra, and faces with twenty CuNd2In3Cu7 cuboctahedra. There are four shorter (2.48 Å) and four longer (2.56 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.92 Å. In the second Cu site, Cu is bonded to two equivalent Nd, eight Cu, and two equivalent In atoms to form distorted CuNd2In2Cu8 cuboctahedra that share corners with twenty CuIn4Cu8 cuboctahedra, edges with six CuNd2In3Cu7 cuboctahedra, and faces with nineteen CuIn4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.56–2.76 Å. Both Cu–In bond lengths are 2.95 Å. In the third Cu site, Cu is bonded to two equivalent Nd, seven Cu, and three equivalent In atoms to form CuNd2In3Cu7 cuboctahedra that share corners with eighteen CuIn4Cu8 cuboctahedra, edges with nine CuNd2In2Cu8 cuboctahedra, and faces with twenty CuIn4Cu8 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.55 Å) Cu–Cu bond lengths. There are one shorter (2.71 Å) and two longer (2.87 Å) Cu–In bond lengths. In is bonded in a 6-coordinate geometry to two equivalent Nd, twelve Cu, and one In atom. The In–In bond length is 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdIn7Cu5 by Materials Project

NdCu5In7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to ten Cu and ten In atoms. There are a spread of Nd–Cu bond distances ranging from 3.54–3.68 Å. There are a spread of Nd–In bond distances ranging from 3.18–3.54 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Nd, three Cu, and seven In atoms to form a mixture of distorted corner, edge, and face-sharing CuNd2In7Cu3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.72–2.88 Å. There are a spread of Cu–In bond distances ranging from 2.71–3.01 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Nd, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.78–3.00 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to one Nd, four equivalent Cu, and five In atoms. There are a spread of In–In bond distances ranging from 3.01–3.14 Å. In the second In site, In is bonded in a 8-coordinate geometry to one Nd, six Cu, and three In atoms. Both In–In bond lengths are 3.29 Å. In the third In site, In is bonded in a 10-coordinate geometry to one Nd, five Cu, and four In atoms. There are a spread of In–In bond distances ranging from 3.00–3.13 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Nd, four equivalent Cu, and six In atoms. Both In–In bond lengths are 2.96 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Nd, five Cu, and five In atoms.

36 MATERIALS SCIENCE↗