Materials Data on CsRbP by Materials Project

Abstract

CsRbP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent P2- atoms to form CsP4 tetrahedra that share corners with four equivalent RbP4 tetrahedra, corners with twelve equivalent CsP4 tetrahedra, and edges with six equivalent RbP4 tetrahedra. All Cs–P bond lengths are 3.61 Å. Rb1+ is bonded to four equivalent P2- atoms to form RbP4 tetrahedra that share corners with four equivalent CsP4 tetrahedra, corners with twelve equivalent RbP4 tetrahedra, and edges with six equivalent CsP4 tetrahedra. All Rb–P bond lengths are 3.61 Å. P2- is bonded in a body-centered cubic geometry to four equivalent Cs1+ and four equivalent Rb1+ atoms.