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DOE OSTI · 1206476

Materials Data on Sc2H5 by Materials Project

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Abstract

Sc2H5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 4-coordinate geometry to ten H1- atoms. There are a spread of Sc–H bond distances ranging from 1.90–2.24 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Sc–H bond distances ranging from 1.92–2.09 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three Sc+2.50+ atoms. In the second H1- site, H1- is bonded to four Sc+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing HSc4 tetrahedra. In the third H1- site, H1- is bonded to four Sc+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing HSc4 tetrahedra.

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36 MATERIALS SCIENCEcrystal structureH-ScSc2H5

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2020-07-22. Materials Data on Sc2H5 by Materials Project. https://doi.org/10.17188/1206476

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