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DOE OSTI · 1278311

Materials Data on ScHO2 by Materials Project

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Abstract

ScOOH crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two ScOOH sheets oriented in the (0, 1, 0) direction. Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sc–O bond distances ranging from 2.09–2.17 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 to four equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sc3+ and one H1+ atom.

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36 MATERIALS SCIENCEcrystal structureH-O-ScScHO2

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2020-07-23. Materials Data on ScHO2 by Materials Project. https://doi.org/10.17188/1278311

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