Materials Data on Si3B by Materials Project

Abstract

BSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. B is bonded to twelve equivalent Si atoms to form BSi12 cuboctahedra that share corners with six equivalent BSi12 cuboctahedra, corners with twelve equivalent SiSi8B4 cuboctahedra, edges with eighteen equivalent SiSi8B4 cuboctahedra, faces with eight equivalent BSi12 cuboctahedra, and faces with twelve equivalent SiSi8B4 cuboctahedra. There are six shorter (2.51 Å) and six longer (2.64 Å) B–Si bond lengths. Si is bonded to four equivalent B and eight equivalent Si atoms to form distorted SiSi8B4 cuboctahedra that share corners with four equivalent BSi12 cuboctahedra, corners with fourteen equivalent SiSi8B4 cuboctahedra, edges with six equivalent BSi12 cuboctahedra, edges with twelve equivalent SiSi8B4 cuboctahedra, faces with four equivalent BSi12 cuboctahedra, and faces with sixteen equivalent SiSi8B4 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.47–2.67 Å.