Materials Data on Cs3Re2Cl10O by Materials Project

Cs3Re2OCl10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl12 cuboctahedra, and faces with four equivalent ReCl5O octahedra. There are eight shorter (3.68 Å) and four longer (3.81 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Cs–Cl bond lengths are 3.59 Å. Re+4.50+ 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 CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.83 Å. There are four shorter (2.38 Å) and one longer (2.39 Å) Re–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Re+4.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Re+4.50+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re+4.50+ atom.