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DOE OSTI · 1278442

Materials Data on ScHO2 by Materials Project

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Abstract

ScOOH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Sc–O bond distances ranging from 2.07–2.24 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sc3+ and one H1+ atom.

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36 MATERIALS SCIENCEcrystal structureH-O-ScScHO2

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2020-07-22. Materials Data on ScHO2 by Materials Project. https://doi.org/10.17188/1278442

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