Materials Data on Cs7Np3(Cl2O)6 by Materials Project

Abstract

Cs7Np3(OCl2)6 crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent O2- and six equivalent Cl1- atoms. All Cs–O bond lengths are 3.24 Å. There are three shorter (3.79 Å) and three longer (3.88 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to eight equivalent Cl1- atoms to form distorted corner-sharing CsCl8 hexagonal bipyramids. There are four shorter (3.61 Å) and four longer (3.64 Å) Cs–Cl bond lengths. Np+5.67+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Np–O bond lengths are 1.81 Å. All Np–Cl bond lengths are 2.70 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Np+5.67+ atom. Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Np+5.67+ atom.