Materials Data on LiCu(PO3)3 by Materials Project

Abstract

LiCu(PO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.78 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–53°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom.