Materials Data on Te3H4(NO6)2 by Materials Project

Abstract

(NO)2Te3(H2O5)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen nitroxyl molecules and one Te3(H2O5)2 framework. In the Te3(H2O5)2 framework, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.07 Å. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom.