Materials Data on CuP2H8CN2O5 by Materials Project

Abstract

CuCP2N2H8O5 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two CuCP2N2H8O5 ribbons oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four equivalent PH2O2 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Cu–O bond distances ranging from 1.97–2.56 Å. C4- is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. Both C–N bond lengths are 1.36 Å. The C–O bond length is 1.26 Å. P5+ is bonded to two H1+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. Both P–O bond lengths are 1.53 Å. N3- is bonded in a trigonal planar geometry to one C4- and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one C4- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom.