Materials Data on LiCuPO4 by Materials Project

LiCuPO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.38 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.06 Å) Cu–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are two 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 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one P5+ atom.