Materials Data on Li2CuP2O7 by Materials Project

Abstract

Li2CuP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.72–2.28 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one O2- atom. The Li–O bond length is 1.61 Å. Cu2+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.17–2.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.27–2.06 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.28–2.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms.