Materials Data on Si12HN8 by Materials Project

Abstract

(Si3N2)8H2 is alpha carbon monoxide-like structured and crystallizes in the tetragonal P4mm space group. The structure is zero-dimensional and consists of one hydrogen molecule and one Si3N2 cluster. In the Si3N2 cluster, there are three inequivalent Si2+ sites. In the first Si2+ site, Si2+ is bonded in a bent 120 degrees geometry to two equivalent N+2.88- atoms. Both Si–N bond lengths are 1.76 Å. In the second Si2+ site, Si2+ is bonded in a bent 120 degrees geometry to two equivalent N+2.88- atoms. Both Si–N bond lengths are 1.77 Å. In the third Si2+ site, Si2+ is bonded in a bent 120 degrees geometry to two N+2.88- atoms. Both Si–N bond lengths are 1.76 Å. There are two inequivalent N+2.88- sites. In the first N+2.88- site, N+2.88- is bonded in a trigonal planar geometry to three Si2+ atoms. In the second N+2.88- site, N+2.88- is bonded in a trigonal planar geometry to three Si2+ atoms.