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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnCu2Ni by Materials Project

Cu2NiZn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ni is bonded to eight equivalent Cu and four equivalent Zn atoms to form NiZn4Cu8 cuboctahedra that share corners with twelve equivalent NiZn4Cu8 cuboctahedra, edges with eight equivalent ZnCu8Ni4 cuboctahedra, edges with sixteen equivalent CuZn4Cu4Ni4 cuboctahedra, faces with four equivalent ZnCu8Ni4 cuboctahedra, faces with six equivalent NiZn4Cu8 cuboctahedra, and faces with eight equivalent CuZn4Cu4Ni4 cuboctahedra. All Ni–Cu bond lengths are 2.58 Å. All Ni–Zn bond lengths are 2.54 Å. Cu is bonded to four equivalent Ni, four equivalent Cu, and four equivalent Zn atoms to form CuZn4Cu4Ni4 cuboctahedra that share corners with twelve equivalent CuZn4Cu4Ni4 cuboctahedra, edges with eight equivalent NiZn4Cu8 cuboctahedra, edges with eight equivalent CuZn4Cu4Ni4 cuboctahedra, edges with eight equivalent ZnCu8Ni4 cuboctahedra, faces with four equivalent NiZn4Cu8 cuboctahedra, faces with four equivalent ZnCu8Ni4 cuboctahedra, and faces with ten equivalent CuZn4Cu4Ni4 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. All Cu–Zn bond lengths are 2.58 Å. Zn is bonded to four equivalent Ni and eight equivalent Cu atoms to form ZnCu8Ni4 cuboctahedra that share corners with twelve equivalent ZnCu8Ni4 cuboctahedra, edges with eight equivalent NiZn4Cu8 cuboctahedra, edges with sixteen equivalent CuZn4Cu4Ni4 cuboctahedra, faces with four equivalent NiZn4Cu8 cuboctahedra, faces with six equivalent ZnCu8Ni4 cuboctahedra, and faces with eight equivalent CuZn4Cu4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCuNi2 by Materials Project

Ni2CuZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Cu and four equivalent Zn atoms. All Ni–Cu bond lengths are 2.47 Å. All Ni–Zn bond lengths are 2.47 Å. Cu is bonded in a 8-coordinate geometry to eight equivalent Ni and six equivalent Zn atoms. All Cu–Zn bond lengths are 2.85 Å. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu2Ni by Materials Project

Cu2NiZn is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ni is bonded to six equivalent Ni, three equivalent Cu, and three equivalent Zn atoms to form distorted NiZn3Cu3Ni6 cuboctahedra that share corners with six equivalent NiZn3Cu3Ni6 cuboctahedra, corners with six equivalent CuZn3Cu9 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent NiZn3Cu3Ni6 cuboctahedra, faces with six equivalent CuCu9Ni3 cuboctahedra, and faces with six equivalent ZnZn6Cu3Ni3 cuboctahedra. All Ni–Ni bond lengths are 2.59 Å. All Ni–Cu bond lengths are 2.51 Å. All Ni–Zn bond lengths are 2.52 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with six equivalent NiZn3Cu3Ni6 cuboctahedra, corners with six equivalent CuZn3Cu9 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu3Ni3 cuboctahedra, and faces with twelve CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) and six longer (2.59 Å) Cu–Cu bond lengths. All Cu–Zn bond lengths are 2.61 Å. In the second Cu site, Cu is bonded to three equivalent Ni and nine Cu atoms to form CuCu9Ni3 cuboctahedra that share corners with six equivalent CuCu9Ni3 cuboctahedra, corners with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent NiZn3Cu3Ni6 cuboctahedra, and faces with twelve CuZn3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.59 Å. Zn is bonded to three equivalent Ni, three equivalent Cu, and six equivalent Zn atoms to form distorted ZnZn6Cu3Ni3 cuboctahedra that share corners with six equivalent CuCu9Ni3 cuboctahedra, corners with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent NiZn3Cu3Ni6 cuboctahedra, faces with six equivalent CuZn3Cu9 cuboctahedra, and faces with six equivalent ZnZn6Cu3Ni3 cuboctahedra. All Zn–Zn bond lengths are 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2CuNi by Materials Project

NiCuZn2 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ni–Zn bond lengths are 2.51 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Cu–Zn bond lengths are 2.56 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗