Materials Data on NiPO5 by Materials Project

Abstract

NiPO5 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one NiPO5 sheet oriented in the (0, 0, 1) direction. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ni–O bond distances ranging from 1.88–2.16 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ni and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ni and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ni and one P atom.