Materials Data on CsRbN by Materials Project

Abstract

CsRbN is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent N2- atoms to form CsN4 tetrahedra that share corners with four equivalent RbN4 tetrahedra, corners with twelve equivalent CsN4 tetrahedra, and edges with six equivalent RbN4 tetrahedra. All Cs–N bond lengths are 3.19 Å. Rb1+ is bonded to four equivalent N2- atoms to form RbN4 tetrahedra that share corners with four equivalent CsN4 tetrahedra, corners with twelve equivalent RbN4 tetrahedra, and edges with six equivalent CsN4 tetrahedra. All Rb–N bond lengths are 3.19 Å. N2- is bonded in a body-centered cubic geometry to four equivalent Cs1+ and four equivalent Rb1+ atoms.