Materials Data on Np3OF12 by Materials Project

Abstract

Np3OF12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Np+4.67+ sites. In the first Np+4.67+ site, Np+4.67+ is bonded in a 1-coordinate geometry to one O2- and seven F1- atoms. The Np–O bond length is 1.80 Å. There are a spread of Np–F bond distances ranging from 2.22–2.35 Å. In the second Np+4.67+ site, Np+4.67+ is bonded in a 1-coordinate geometry to one O2- and seven F1- atoms. The Np–O bond length is 1.79 Å. There are a spread of Np–F bond distances ranging from 2.20–2.39 Å. In the third Np+4.67+ site, Np+4.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.21–2.46 Å. In the fourth Np+4.67+ site, Np+4.67+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Np–F bond distances ranging from 2.18–2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Np+4.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np+4.67+ atom. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Np+4.67+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Np+4.67+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Np+4.67+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Np+4.67+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Np+4.67+ atoms. In the sixth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Np+4.67+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Np+4.67+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+4.67+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Np+4.67+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two Np+4.67+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+4.67+ atoms. In the twelfth F1- site, F1- is bonded in a bent 120 degrees geometry to two Np+4.67+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Np+4.67+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted linear geometry to two Np+4.67+ atoms.