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DOE OSTI · 1197026

Materials Data on Sc2O3 by Materials Project

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Abstract

Sc2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Sc–O bond lengths are 2.14 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sc–O bond distances ranging from 2.10–2.18 Å. O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 trigonal pyramids.

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36 MATERIALS SCIENCEcrystal structureO-ScSc2O3

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2020-07-23. Materials Data on Sc2O3 by Materials Project. https://doi.org/10.17188/1197026

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