Materials Data on CoP2O7 by Materials Project

Abstract

CoP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co4+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.87–2.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one P5+ atom.