Materials Data on Ni(PO5)2 by Materials Project

Ni(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ni(PO5)2 sheet oriented in the (-1, 0, 2) direction. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.99 Å) and four longer (2.06 Å) Ni–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of P–O bond distances ranging from 1.53–1.55 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 P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ni and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Ni atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one P atom.