Materials Data on K4NpS2ClO10 by Materials Project

Abstract

K4NpS2O10Cl crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- and one Cl1- atom to form distorted KClO7 hexagonal bipyramids that share a cornercorner with one KClO7 hexagonal bipyramid, a cornercorner with one SO4 tetrahedra, edges with four equivalent KClO7 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.72–3.15 Å. The K–Cl bond length is 3.16 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.79–2.97 Å. There are one shorter (3.20 Å) and one longer (3.23 Å) K–Cl bond lengths. Np5+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Np–O bond lengths are 1.85 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KClO7 hexagonal bipyramid and edges with two equivalent KClO7 hexagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Np5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. Cl1- is bonded to six K1+ atoms to form edge-sharing ClK6 octahedra.