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DOE OSTI · 1652084

Materials Data on YH3 by Materials Project

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Abstract

YH3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Y3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Y–H bond distances ranging from 2.14–2.54 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to four equivalent Y3+ atoms. In the second H1- site, H1- is bonded to four equivalent Y3+ atoms to form distorted corner-sharing HY4 tetrahedra. In the third H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms. In the fourth H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms.

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36 MATERIALS SCIENCEcrystal structureH-YYH3

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2020-07-15. Materials Data on YH3 by Materials Project. https://doi.org/10.17188/1652084

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