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DOE OSTI · 1204340

Materials Data on Sr4I6O by Materials Project

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Abstract

Sr4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Sr–O bond length is 2.45 Å. There are a spread of Sr–I bond distances ranging from 3.34–3.63 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Sr–O bond length is 2.41 Å. There are three shorter (3.47 Å) and three longer (3.63 Å) Sr–I bond lengths. O2- is bonded in a tetrahedral geometry to four Sr2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Sr2+ atoms.

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36 MATERIALS SCIENCEcrystal structureI-O-SrSr4I6O

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2020-07-23. Materials Data on Sr4I6O by Materials Project. https://doi.org/10.17188/1204340

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