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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuNiSb2 by Materials Project

NiCuSb2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent Sb2- atoms to form distorted NiSb6 octahedra that share corners with twelve equivalent CuSb6 octahedra, edges with six equivalent NiSb6 octahedra, and faces with two equivalent CuSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–Sb bond lengths are 2.63 Å. Cu2+ is bonded to six equivalent Sb2- atoms to form CuSb6 octahedra that share corners with twelve equivalent NiSb6 octahedra, edges with six equivalent CuSb6 octahedra, and faces with two equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Cu–Sb bond lengths are 2.75 Å. Sb2- is bonded in a 6-coordinate geometry to three equivalent Ni2+ and three equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuNi2Sb by Materials Project

Ni2CuSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni1+ is bonded to four equivalent Sb3- atoms to form NiSb4 tetrahedra that share corners with twelve equivalent CuSb6 octahedra, corners with sixteen equivalent NiSb4 tetrahedra, edges with six equivalent NiSb4 tetrahedra, and faces with four equivalent CuSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–Sb bond lengths are 2.59 Å. Cu1+ is bonded to six equivalent Sb3- atoms to form distorted CuSb6 octahedra that share corners with six equivalent CuSb6 octahedra, corners with twenty-four equivalent NiSb4 tetrahedra, edges with twelve equivalent CuSb6 octahedra, and faces with eight equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Sb bond lengths are 2.99 Å. Sb3- is bonded in a distorted body-centered cubic geometry to eight equivalent Ni1+ and six equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2NiSb by Materials Project

NiCu2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni1+ is bonded to six equivalent Sb3- atoms to form distorted NiSb6 octahedra that share corners with six equivalent NiSb6 octahedra, corners with twenty-four equivalent CuSb4 tetrahedra, edges with twelve equivalent NiSb6 octahedra, and faces with eight equivalent CuSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–Sb bond lengths are 3.06 Å. Cu1+ is bonded to four equivalent Sb3- atoms to form CuSb4 tetrahedra that share corners with twelve equivalent NiSb6 octahedra, corners with sixteen equivalent CuSb4 tetrahedra, edges with six equivalent CuSb4 tetrahedra, and faces with four equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–Sb bond lengths are 2.65 Å. Sb3- is bonded in a distorted body-centered cubic geometry to six equivalent Ni1+ and eight equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗