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DOE OSTI · 1676865

Materials Data on Zr5TePb3 by Materials Project

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Abstract

Zr5Pb3Te crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.17 Å. In the second Zr site, Zr is bonded to five equivalent Pb and two equivalent Te atoms to form a mixture of distorted face, edge, and corner-sharing ZrTe2Pb5 pentagonal bipyramids. There are a spread of Zr–Pb bond distances ranging from 2.99–3.22 Å. Both Zr–Te bond lengths are 2.94 Å. Pb is bonded in a 9-coordinate geometry to nine Zr atoms. Te is bonded to six equivalent Zr atoms to form distorted face-sharing TeZr6 octahedra.

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36 MATERIALS SCIENCEcrystal structurePb-Te-ZrZr5TePb3

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2020-05-04. Materials Data on Zr5TePb3 by Materials Project. https://doi.org/10.17188/1676865

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