Materials Data on Si by Materials Project

Abstract

Si is Clathrate-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are seven 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 2.37–2.40 Å. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.34 Å) and one longer (2.37 Å) Si–Si bond lengths. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.37 Å. In the fourth 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 fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.40 Å. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.37 Å. In the seventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.