Materials Data on TeP3(N2O9)2 by Materials Project

Abstract

PNO5PNO4PN2TeO9 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two PN2TeO9 clusters, two PNO4 clusters, and two PNO5 clusters. In each PN2TeO9 cluster, P+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.63 Å) P–O bond length. There are two inequivalent N+4.50+ sites. In the first N+4.50+ site, N+4.50+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.94 Å) N–O bond length. In the second N+4.50+ site, N+4.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.28 Å) N–O bond length. Te4+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.80–2.37 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P+4.67+ and one Te4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one N+4.50+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+4.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P+4.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+4.50+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N+4.50+ and one Te4+ atom. In each PNO4 cluster, P+4.67+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.55 Å) P–O bond length. N+4.50+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.85 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one P+4.67+ and one N+4.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+4.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P+4.67+ atom. In each PNO5 cluster, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. N+4.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.92 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P+4.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+4.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P+4.67+ and one N+4.50+ atom.