Materials Data on NaBeSb by Materials Project

Abstract

NaBeSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Sb3- atoms to form NaSb6 octahedra that share corners with six equivalent NaSb6 octahedra, corners with twelve equivalent BeSb4 tetrahedra, edges with twelve equivalent NaSb6 octahedra, and faces with four equivalent BeSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Sb bond lengths are 3.12 Å. Be2+ is bonded to four equivalent Sb3- atoms to form BeSb4 tetrahedra that share corners with twelve equivalent NaSb6 octahedra, corners with twelve equivalent BeSb4 tetrahedra, and faces with four equivalent NaSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Be–Sb bond lengths are 2.70 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Na1+ and four equivalent Be2+ atoms.