Materials Data on CoPNO10 by Materials Project

Abstract

CoO3OPO4NO2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is one-dimensional and consists of two nitrous acid molecules; two CoO3 clusters; and two OPO4 ribbons oriented in the (1, 0, 0) direction. In each CoO3 cluster, Co is bonded in a trigonal planar geometry to three O atoms. All Co–O bond lengths are 1.59 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In each OPO4 ribbon, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.77 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent O atoms. Both O–O bond lengths are 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one P and one O atom.