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DOE OSTI · 1653688

Materials Data on Sc3As2 by Materials Project

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Abstract

Sc3As2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Sc–As bond distances ranging from 2.76–3.20 Å. In the second Sc2+ site, Sc2+ is bonded to five As3- atoms to form a mixture of face, edge, and corner-sharing ScAs5 square pyramids. There are a spread of Sc–As bond distances ranging from 2.69–2.81 Å. In the third Sc2+ site, Sc2+ is bonded to five As3- atoms to form a mixture of face, edge, and corner-sharing ScAs5 square pyramids. There are a spread of Sc–As bond distances ranging from 2.70–2.81 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to eight Sc2+ atoms. In the second As3- site, As3- is bonded to seven Sc2+ atoms to form distorted edge-sharing AsSc7 pentagonal bipyramids.

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36 MATERIALS SCIENCEAs-Sccrystal structureSc3As2

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2020-07-14. Materials Data on Sc3As2 by Materials Project. https://doi.org/10.17188/1653688

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