Materials Data on TlNO3 by Materials Project

Abstract

TlNO3 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.95–3.22 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.95–3.32 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Tl–O bond distances ranging from 2.94–3.55 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Tl1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom.