Materials Data on LiCu4(PO4)3 by Materials Project

Abstract

LiCu4(PO4)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.15 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.64 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five PO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 2.05–2.11 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.57 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded to three Cu2+ and one P5+ atom to form edge-sharing OCu3P tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded to three Cu2+ and one P5+ atom to form distorted edge-sharing OCu3P tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom.