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DOE OSTI · 1311039

Materials Data on PaAu3 by Materials Project

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Abstract

PaAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa3+ is bonded in a distorted body-centered cubic geometry to fourteen Au1- atoms. There are eight shorter (3.01 Å) and six longer (3.47 Å) Pa–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to four equivalent Pa3+ and four equivalent Au1- atoms to form a mixture of distorted corner, edge, and face-sharing AuPa4Au4 tetrahedra. All Au–Au bond lengths are 3.01 Å. In the second Au1- site, Au1- is bonded in a 8-coordinate geometry to six equivalent Pa3+ and eight equivalent Au1- atoms.

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36 MATERIALS SCIENCEAu-Pacrystal structurePaAu3

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2020-07-24. Materials Data on PaAu3 by Materials Project. https://doi.org/10.17188/1311039

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