Materials Data on NpNi(OF2)3 by Materials Project

Abstract

NpNi(OF2)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded in a 7-coordinate geometry to one O and six F atoms. The Np–O bond length is 1.81 Å. There are a spread of Np–F bond distances ranging from 2.06–2.18 Å. In the second Np site, Np is bonded in a 7-coordinate geometry to one O and six F atoms. The Np–O bond length is 1.81 Å. There are two shorter (2.06 Å) and four longer (2.18 Å) Np–F bond lengths. Ni is bonded in an octahedral geometry to two O and four F atoms. Both Ni–O bond lengths are 1.85 Å. There are a spread of Ni–F bond distances ranging from 2.09–2.11 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni 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 single-bond geometry to one Np atom. In the fourth O site, O is bonded in a single-bond geometry to one Np atom. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Np atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Np and one Ni atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Np and one Ni atom. In the fourth F site, F is bonded in a single-bond geometry to one Np atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Np and one Ni atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Np and one Ni atom.