Materials Data on Ni(O2F)2 by Materials Project

Abstract

NiO4F2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one NiO4F2 sheet oriented in the (1, 0, 0) direction. Ni is bonded in a distorted octahedral geometry to four O and two F atoms. There are a spread of Ni–O bond distances ranging from 2.19–2.30 Å. There is one shorter (1.81 Å) and one longer (1.83 Å) Ni–F bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ni and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ni atom. In the second F site, F is bonded in a single-bond geometry to one Ni atom.