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DOE OSTI · 1740848

Materials Data on BaThTe4 by Materials Project

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Abstract

BaThTe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Ba–Te bond distances ranging from 3.56–3.70 Å. Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.19–3.47 Å. There are three inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Th4+ atoms. In the second Te+1.50- site, Te+1.50- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Th4+, and one Te+1.50- atom. The Te–Te bond length is 2.81 Å. In the third Te+1.50- site, Te+1.50- is bonded to three equivalent Ba2+ and two equivalent Th4+ atoms to form a mixture of corner and edge-sharing TeBa3Th2 trigonal bipyramids.

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2020-05-03. Materials Data on BaThTe4 by Materials Project. https://doi.org/10.17188/1740848

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