Materials Data on TlNO3 by Materials Project

Abstract

TlNO3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two TlNO3 ribbons oriented in the (0, 0, 1) direction. Tl1+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.78–2.90 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 one shorter (1.26 Å) and two longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and one O2- atom. The O–O bond length is 1.34 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two O2- atoms. The O–O bond length is 2.11 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ and one O2- atom.