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DOE OSTI · 1201184

Materials Data on Y2O3 by Materials Project

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Abstract

Y2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Y–O bond lengths are 2.31 Å. O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids.

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36 MATERIALS SCIENCEcrystal structureO-YY2O3

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2020-07-15. Materials Data on Y2O3 by Materials Project. https://doi.org/10.17188/1201184

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