Materials Data on Ba4USe6 by Materials Project
Ba4USe6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.42–3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Ba–Se bond lengths are 3.27 Å. U4+ is bonded in an octahedral geometry to six equivalent Se2- atoms. All U–Se bond lengths are 2.85 Å. Se2- is bonded to five Ba2+ and one U4+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5U octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
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