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DOE OSTI · 1717123

Materials Data on ScAg3 by Materials Project

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Abstract

ScAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (2.91 Å) and six longer (3.36 Å) Sc–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Sc and four equivalent Ag atoms to form a mixture of distorted corner, edge, and face-sharing AgSc4Ag4 tetrahedra. All Ag–Ag bond lengths are 2.91 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Sc and eight equivalent Ag atoms.

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36 MATERIALS SCIENCEAg-Sccrystal structureScAg3

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2020-05-02. Materials Data on ScAg3 by Materials Project. https://doi.org/10.17188/1717123

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