Materials Data on TlH6(NO4)3 by Materials Project

Abstract

TlH6(NO4)3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six ab1002760 molecules. Tl3+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.36–2.75 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Tl3+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Tl3+ and one N5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Tl3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.