Materials Data on Co3(P2O7)2 by Materials Project

Abstract

Co3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.89–2.06 Å. In the second Co+2.67+ site, Co+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.09 Å) Co–O bond lengths. 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 1.50–1.61 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 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.67+ and one P5+ atom.