DOE OSTI2020
NbRuIn is half-Heusler structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nb is bonded to four equivalent Ru and six equivalent In atoms to form distorted NbIn6Ru4 tetrahedra that share corners with four equivalent InNb6Ru4 tetrahedra, corners with six equivalent NbIn6Ru4 tetrahedra, edges with six equivalent InNb6Ru4 tetrahedra, and faces with twelve equivalent NbIn6Ru4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Nb–Ru bond lengths. There are four shorter (3.13 Å) and two longer (3.14 Å) Nb–In bond lengths. Ru is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent In atoms. All Ru–In bond lengths are 2.71 Å. In is bonded to six equivalent Nb and four equivalent Ru atoms to form distorted InNb6Ru4 tetrahedra that share corners with four equivalent NbIn6Ru4 tetrahedra, corners with six equivalent InNb6Ru4 tetrahedra, edges with six equivalent NbIn6Ru4 tetrahedra, and faces with twelve equivalent InNb6Ru4 tetrahedra.