CuPO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cu3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.88 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom.