Materials Data on TiH12N3F7 by Materials Project

Abstract

(NH4)3TiF7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ammonia molecule, one hydrofluoric acid molecule, two hydrogen molecules, one monofluoroamine molecule, and one TiNH3F5 cluster. In the TiNH3F5 cluster, Ti4+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The Ti–N bond length is 1.69 Å. There are a spread of Ti–F bond distances ranging from 1.85–1.96 Å. N3- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. The N–H bond length is 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.55 Å) H–F bond length. 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 linear geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.47 Å) H–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ti4+ and two H1+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.