Materials Data on CoPH3O5 by Materials Project

Abstract

CoPH3O5 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five equivalent PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.21 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one P5+ atom.