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DOE OSTI · 1195974

Materials Data on Ta3PbS6 by Materials Project

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Abstract

Ta3PbS6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.50 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. Pb2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Pb–S bond lengths are 2.95 Å. S2- is bonded in a 4-coordinate geometry to three Ta+3.33+ and one Pb2+ atom.

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36 MATERIALS SCIENCEcrystal structurePb-S-TaTa3PbS6

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2020-07-18. Materials Data on Ta3PbS6 by Materials Project. https://doi.org/10.17188/1195974

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