Materials Data on CuPNO5 by Materials Project

Abstract

CuPNO5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuPNO5 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.91 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.78 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom.