Materials Data on Ba2Tl(NO2)5 by Materials Project

Abstract

Ba2TlN4O9NO crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional and consists of four nitroxyl molecules and one Ba2TlN4O9 framework. In the Ba2TlN4O9 framework, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–2.98 Å. Tl1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.44 Å) and one longer (2.97 Å) Tl–O bond lengths. There are four inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Tl1+, and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one N3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom.