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DOE OSTI · 1200039

Materials Data on Sr5As3H by Materials Project

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Abstract

Sr5As3H crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to three equivalent As3- and two equivalent H1- atoms. There are two shorter (3.10 Å) and one longer (3.23 Å) Sr–As bond lengths. Both Sr–H bond lengths are 2.87 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent As3- atoms to form a mixture of edge, corner, and face-sharing SrAs6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Sr–As bond lengths are 3.30 Å. As3- is bonded in a 7-coordinate geometry to seven Sr2+ atoms. H1- is bonded to six equivalent Sr2+ atoms to form face-sharing HSr6 octahedra.

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36 MATERIALS SCIENCEAs-H-Srcrystal structureSr5As3H

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2020-07-17. Materials Data on Sr5As3H by Materials Project. https://doi.org/10.17188/1200039

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