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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaUTe6 by Materials Project

BaUTe6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Te1- atoms. There are a spread of Ba–Te bond distances ranging from 3.56–4.24 Å. U4+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of U–Te bond distances ranging from 3.14–3.20 Å. There are six inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent U4+, and one Te1- atom. The Te–Te bond length is 2.88 Å. In the second Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one U4+, and one Te1- atom. In the third Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one U4+ atom. In the fourth Te1- site, Te1- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent U4+, and one Te1- atom. The Te–Te bond length is 3.16 Å. In the fifth Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent U4+, and one Te1- atom. The Te–Te bond length is 2.92 Å. In the sixth Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one U4+, and two Te1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaUTe4 by Materials Project

BaUTe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.46–3.74 Å. U6+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.15–3.30 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent U6+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent U6+, and one Te2- atom. The Te–Te bond length is 2.82 Å. In the third Te2- site, Te2- is bonded to three equivalent Ba2+ and two equivalent U6+ atoms to form a mixture of corner and edge-sharing TeBa3U2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaU2Te5 by Materials Project

BaU2Te5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are eight shorter (3.62 Å) and two longer (3.79 Å) Ba–Te bond lengths. U4+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.09–3.21 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and four equivalent U4+ atoms to form distorted TeBa2U4 octahedra that share corners with six equivalent TeBa2U4 octahedra, corners with sixteen equivalent TeBa2U3 square pyramids, and faces with eight equivalent TeBa2U3 square pyramids. The corner-sharing octahedra tilt angles range from 0–43°. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent U4+ atoms to form distorted TeBa2U3 square pyramids that share corners with four equivalent TeBa2U4 octahedra, corners with twelve equivalent TeBa2U3 square pyramids, edges with seven equivalent TeBa2U3 square pyramids, faces with two equivalent TeBa2U4 octahedra, and a faceface with one TeBa2U3 square pyramid. The corner-sharing octahedra tilt angles range from 45–61°.

36 MATERIALS SCIENCE↗