Materials Data on TaInNi by Materials Project

Abstract

TaNiIn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent In atoms. All Ta–Ni bond lengths are 2.68 Å. All Ta–In bond lengths are 2.68 Å. Ni is bonded to four equivalent Ta and six equivalent In atoms to form distorted NiTa4In6 tetrahedra that share corners with four equivalent InTa4Ni6 tetrahedra, corners with six equivalent NiTa4In6 tetrahedra, edges with six equivalent InTa4Ni6 tetrahedra, and faces with twelve equivalent NiTa4In6 tetrahedra. All Ni–In bond lengths are 3.10 Å. In is bonded to four equivalent Ta and six equivalent Ni atoms to form distorted InTa4Ni6 tetrahedra that share corners with four equivalent NiTa4In6 tetrahedra, corners with six equivalent InTa4Ni6 tetrahedra, edges with six equivalent NiTa4In6 tetrahedra, and faces with twelve equivalent InTa4Ni6 tetrahedra.