Materials Data on NiP2N2(O6F)2 by Materials Project

Abstract

NiP2N2(O6F)2 is Hg_xSn structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NiP2N2(O6F)2 clusters. Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.91–2.00 Å. P is bonded in a tetrahedral geometry to three O and one F atom. There are a spread of P–O bond distances ranging from 1.46–1.69 Å. The P–F bond length is 1.57 Å. N is bonded in a single-bond geometry to one O atom. The N–O bond length is 1.30 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.45 Å. 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 120 degrees geometry to one P and one N atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.30 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to one Ni and one O atom. F is bonded in a single-bond geometry to one P atom.