Materials Data on NpFe(OF2)3 by Materials Project

Abstract

NpFe(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 to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. The Np–O bond length is 1.80 Å. There are a spread of Np–F bond distances ranging from 2.04–2.18 Å. In the second Np site, Np is bonded to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. The Np–O bond length is 1.80 Å. There are a spread of Np–F bond distances ranging from 2.04–2.18 Å. Fe is bonded to two O and four F atoms to form FeO2F4 octahedra that share corners with four NpOF6 pentagonal bipyramids. Both Fe–O bond lengths are 1.67 Å. There are two shorter (2.07 Å) and two longer (2.20 Å) Fe–F bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Np atom. In the second O site, O is bonded in a single-bond geometry to one Fe 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 Fe atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe 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 Fe atom. In the sixth F site, F is bonded in a single-bond geometry to one Np atom.