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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaU2Se5 by Materials Project

BaU2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.24–3.64 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.15 Å. In the second U4+ site, U4+ is bonded to seven Se2- atoms to form distorted edge-sharing USe7 pentagonal bipyramids. There are a spread of U–Se bond distances ranging from 2.85–3.02 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three U4+ atoms to form a mixture of distorted corner, edge, and face-sharing SeBa2U3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three U4+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three U4+ atoms to form a mixture of distorted corner, edge, and face-sharing SeBa2U3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent U4+ atoms.

36 MATERIALS SCIENCE↗