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DOE OSTI · 1277070

Materials Data on Ba2SnTe5 by Materials Project

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Abstract

Ba2SnTe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Te+1.60- atoms. There are a spread of Ba–Te bond distances ranging from 3.63–3.75 Å. Sn4+ is bonded to four Te+1.60- atoms to form corner-sharing SnTe4 tetrahedra. There are a spread of Sn–Te bond distances ranging from 2.79–2.88 Å. There are three inequivalent Te+1.60- sites. In the first Te+1.60- site, Te+1.60- is bonded in a rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent Sn4+ atoms. In the second Te+1.60- site, Te+1.60- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Sn4+ atom. In the third Te+1.60- site, Te+1.60- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Te+1.60- atom. The Te–Te bond length is 2.85 Å.

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36 MATERIALS SCIENCEBa-Sn-TeBa2SnTe5crystal structure

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2020-04-29. Materials Data on Ba2SnTe5 by Materials Project. https://doi.org/10.17188/1277070

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