Materials Data on Li2P2PdO7 by Materials Project

Abstract

Li2PdP2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent PO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. All Li–O bond lengths are 2.03 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.04 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 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one P5+ atom.