Materials Data on K3Si6H6N11 by Materials Project

Abstract

K3Si6N11H6 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.92 Å) and three longer (2.98 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are two shorter (2.97 Å) and six longer (3.38 Å) K–N bond lengths. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, two equivalent Si4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to four K1+ and two equivalent Si4+ atoms. H1+ is bonded in a single-bond geometry to one N3- atom.