Materials Data on NaCaSb by Materials Project

Abstract

NaCaSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Ca2+ and four equivalent Sb3- atoms to form NaCa4Sb4 tetrahedra that share corners with twelve equivalent CaNa4Sb6 octahedra, corners with twelve equivalent SbNa4Ca6 tetrahedra, edges with twelve equivalent NaCa4Sb4 tetrahedra, faces with four equivalent CaNa4Sb6 octahedra, and faces with four equivalent SbNa4Ca6 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Na–Ca bond lengths are 3.08 Å. All Na–Sb bond lengths are 3.08 Å. Ca2+ is bonded to four equivalent Na1+ and six equivalent Sb3- atoms to form distorted CaNa4Sb6 octahedra that share corners with six equivalent CaNa4Sb6 octahedra, corners with four equivalent SbNa4Ca6 tetrahedra, corners with twelve equivalent NaCa4Sb4 tetrahedra, edges with six equivalent SbNa4Ca6 tetrahedra, faces with twelve equivalent CaNa4Sb6 octahedra, and faces with four equivalent NaCa4Sb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Sb bond lengths are 3.55 Å. Sb3- is bonded to four equivalent Na1+ and six equivalent Ca2+ atoms to form distorted SbNa4Ca6 tetrahedra that share corners with four equivalent CaNa4Sb6 octahedra, corners with six equivalent SbNa4Ca6 tetrahedra, corners with twelve equivalent NaCa4Sb4 tetrahedra, edges with six equivalent CaNa4Sb6 octahedra, faces with four equivalent NaCa4Sb4 tetrahedra, and faces with twelve equivalent SbNa4Ca6 tetrahedra. The corner-sharing octahedral tilt angles are 0°.