Materials Data on NiPO4 by Materials Project

Abstract

NiPO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one NiPO4 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Ni–O bond distances ranging from 2.03–2.33 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Ni–O bond distances ranging from 2.02–2.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.51 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ni3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ni3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ni3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ni3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ni3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.