Materials Data on Li2CuP2O7 by Materials Project

Abstract

Li2CuP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.98 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.96 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.