Materials Data on KCrH24(SO10)2 by Materials Project

Abstract

KCrH24(SO10)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. K1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 3.05 Å. Cr3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Cr–O bond lengths are 2.01 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and three H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one S6+ atom.