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DOE OSTI · 1270330

Materials Data on Sm4I6O by Materials Project

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Abstract

Sm4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Sm–O bond length is 2.26 Å. There are a spread of Sm–I bond distances ranging from 3.24–3.55 Å. In the second Sm2+ site, Sm2+ is bonded in a distorted single-bond geometry to one O2- and nine I1- atoms. The Sm–O bond length is 2.41 Å. There are a spread of Sm–I bond distances ranging from 3.44–3.97 Å. O2- is bonded in a trigonal pyramidal geometry to four Sm2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Sm2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Sm2+ atoms.

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36 MATERIALS SCIENCEcrystal structureI-O-SmSm4I6O

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2020-07-18. Materials Data on Sm4I6O by Materials Project. https://doi.org/10.17188/1270330

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