Materials Data on NiPO4 by Materials Project

Abstract

NiPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is three shorter (1.85 Å) and one longer (1.86 Å) Ni–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NiO4 tetrahedra. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom.