Materials Data on Tl5NO5 by Materials Project

Abstract

Tl5NO5 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Tl5NO5 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Tl–O bond lengths are 2.38 Å. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.53 Å) and one longer (2.73 Å) Tl–O bond lengths. In the third Tl1+ site, Tl1+ is bonded in a water-like geometry to two equivalent O2- atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) Tl–O bond lengths. N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.44 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one N5+ and one O2- atom. The O–O bond length is 1.40 Å. In the second O2- site, O2- is bonded to four Tl1+ atoms to form corner-sharing OTl4 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and one O2- atom.