Materials Data on Si by Materials Project

Abstract

Si is Theoretical Carbon Structure-like structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are four 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 2.35–2.42 Å. In the second Si site, Si is bonded to four equivalent Si atoms to form distorted corner-sharing SiSi4 tetrahedra. In the third Si site, Si is bonded to four equivalent 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.