Materials Data on K4Re2HCl10O by Materials Project

Abstract

(K4Re2OCl10)2H2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen molecules and one K4Re2OCl10 framework. In the K4Re2OCl10 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, faces with four equivalent KCl12 cuboctahedra, and faces with four equivalent ReCl5O octahedra. There are eight shorter (3.58 Å) and four longer (3.63 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.26 Å. Re+3.50+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one ReCl5O octahedra and faces with four equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.86 Å. All Re–Cl bond lengths are 2.41 Å. O2- is bonded in a linear geometry to two equivalent Re+3.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Re+3.50+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Re+3.50+ atom.