Materials Data on SnH3NF3 by Materials Project

Abstract

SnNH3F3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight SnNH3F3 clusters. Sn3+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.10–2.14 Å. N3- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.05 Å) and one longer (1.08 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one F1- atom. The H–F bond length is 1.53 Å. 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 three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Sn3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sn3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one H1+ atom.