Materials Data on TeSe(NO5)2 by Materials Project

Abstract

Te(NO3)2Te(NO4)2(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SeO3 clusters, two Te(NO3)2 clusters, and two Te(NO4)2 clusters. In each SeO3 cluster, Se6+ is bonded in a trigonal planar geometry to three O2- atoms. All Se–O bond lengths are 1.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In each Te(NO3)2 cluster, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.33 Å) N–O bond length. Te4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.83 Å) and two longer (2.25 Å) Te–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one N5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In each Te(NO4)2 cluster, N5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.67 Å) N–O bond length. Te4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (2.10 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one O2- atom. The O–O bond length is 1.37 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one N5+ and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.