Materials Data on Cu3P2NO6 by Materials Project

Abstract

CuPO2Cu2NO3PO crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four phosphorus oxide (po) molecules; four Cu2NO3 clusters; and two CuPO2 ribbons oriented in the (0, 1, 0) direction. In each Cu2NO3 cluster, there are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a single-bond geometry to one O2- atom. The Cu–O bond length is 1.97 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a single-bond geometry to one O2- atom. The Cu–O bond length is 1.97 Å. N3- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one N3- atom. In each CuPO2 ribbon, Cu+1.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.86 Å) Cu–O bond length. P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu+1.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one P5+ atom.