Materials Data on Li2Co2P2O9 by Materials Project

Abstract

Li2Co2P2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.77–1.95 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Co3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom.