Materials Data on Si by Materials Project

Abstract

Si is Clathrate-like structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are ten inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.38 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.44 Å. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.33 Å) and one longer (2.36 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 trigonal pyramids. There are a spread of Si–Si bond distances ranging from 2.31–2.36 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 2.65 Å. In the sixth Si site, Si is bonded to four equivalent Si atoms to form corner-sharing SiSi4 tetrahedra. In the seventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.40 Å) and one longer (2.48 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing SiSi4 trigonal pyramids. The Si–Si bond length is 2.39 Å. In the ninth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.