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DOE OSTI · 1300873

Materials Data on Sr2YI7 by Materials Project

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Abstract

Sr2YI7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Sr–I bond distances ranging from 3.47–3.85 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.46–3.78 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven I1- atoms. There are a spread of Y–I bond distances ranging from 3.06–3.28 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Sr2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Sr2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded to three Sr2+ and one Y3+ atom to form a mixture of edge and corner-sharing ISr3Y tetrahedra. In the seventh I1- site, I1- is bonded to three Sr2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ISr3Y tetrahedra.

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36 MATERIALS SCIENCEcrystal structureI-Sr-YSr2YI7

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2020-04-29. Materials Data on Sr2YI7 by Materials Project. https://doi.org/10.17188/1300873

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36 MATERIALS SCIENCE↗