Materials Data on Si by Materials Project

Abstract

Si is Clathrate-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are eight inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.34–2.41 Å. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.32–2.37 Å. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.31 Å. In the fourth Si site, Si is bonded to four Si atoms to form a mixture of corner and edge-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.41–2.46 Å. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.31 Å. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.33 Å. In the seventh Si site, Si is bonded to four Si atoms to form a mixture of distorted corner and edge-sharing SiSi4 tetrahedra. There are one shorter (2.41 Å) and two longer (2.46 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.