Materials Data on TlNO3 by Materials Project

Abstract

TlNO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.30 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Tl1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Tl1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Tl1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Tl1+ and one N5+ atom.