Materials Data on TiH10N3F5 by Materials Project

Abstract

TiNH2F5(NH4)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight ammonium molecules and four TiNH2F5 clusters. In each TiNH2F5 cluster, Ti4+ is bonded in a distorted octahedral geometry to one N3-, one H1+, and four F1- atoms. The Ti–N bond length is 2.01 Å. The Ti–H bond length is 1.79 Å. There are a spread of Ti–F bond distances ranging from 1.82–2.11 Å. N3- is bonded in a single-bond geometry to one Ti4+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.04 Å) and one longer (1.32 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ti4+ atom. 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 single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a distorted L-shaped geometry to one Ti4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom.