DOE OSTI2019
NH4SiNH3F5 is lead oxide structured and crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two ammonium molecules and two SiNH3F5 clusters. In each SiNH3F5 cluster, Si4+ is bonded in an octahedral geometry to one N3- and five F1- atoms. The Si–N bond length is 1.91 Å. There is one shorter (1.71 Å) and four longer (1.72 Å) Si–F bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Si4+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.