DOE OSTI2020
Cu6SnO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. Sn4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.24 Å) and six longer (2.25 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing OCu3Sn tetrahedra. In the second O2- site, O2- is bonded to three Cu2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing OCu3Sn tetrahedra. In the third O2- site, O2- is bonded to three Cu2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing OCu3Sn tetrahedra.