Materials Data on TeRuSe by Materials Project

Abstract

RuTeSe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ru4+ is bonded to four equivalent Se2- atoms to form distorted RuSe4 tetrahedra that share corners with four equivalent TeSe4 tetrahedra, corners with twelve equivalent RuSe4 tetrahedra, and edges with six equivalent TeSe4 tetrahedra. All Ru–Se bond lengths are 2.77 Å. Te2- is bonded to four equivalent Se2- atoms to form distorted TeSe4 tetrahedra that share corners with four equivalent RuSe4 tetrahedra, corners with twelve equivalent TeSe4 tetrahedra, and edges with six equivalent RuSe4 tetrahedra. All Te–Se bond lengths are 2.77 Å. Se2- is bonded in a body-centered cubic geometry to four equivalent Ru4+ and four equivalent Te2- atoms.