Materials Data on Ba4Cu3SeO6 by Materials Project
Ba4Cu3SeO6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba2+ is bonded to two equivalent Se2- and six equivalent O2- atoms to form a mixture of corner and face-sharing BaSe2O6 hexagonal bipyramids. Both Ba–Se bond lengths are 3.44 Å. All Ba–O bond lengths are 2.81 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
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