Materials Data on BaSiB by Materials Project
BaBSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to six equivalent B and four equivalent Si atoms. All Ba–B bond lengths are 3.40 Å. All Ba–Si bond lengths are 2.95 Å. B is bonded to six equivalent Ba atoms to form BBa6 octahedra that share corners with six equivalent BBa6 octahedra, corners with twelve equivalent SiBa4 tetrahedra, edges with twelve equivalent BBa6 octahedra, and faces with four equivalent SiBa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. Si is bonded to four equivalent Ba atoms to form SiBa4 tetrahedra that share corners with twelve equivalent BBa6 octahedra, corners with twelve equivalent SiBa4 tetrahedra, and faces with four equivalent BBa6 octahedra. The corner-sharing octahedral tilt angles are 55°.