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DOE OSTI · 1289116

Materials Data on Y3I7O by Materials Project

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Abstract

Y3OI7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Y3OI7 sheets oriented in the (0, 0, 1) direction. Y3+ is bonded to one O2- and five I1- atoms to form distorted edge-sharing YI5O octahedra. The Y–O bond length is 2.21 Å. There are a spread of Y–I bond distances ranging from 3.03–3.22 Å. O2- is bonded in a trigonal non-coplanar geometry to three equivalent Y3+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Y3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Y3+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Y3+ atoms. In the fourth I1- site, I1- is bonded in a water-like geometry to two equivalent Y3+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Y3+ atoms.

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36 MATERIALS SCIENCEcrystal structureI-O-YY3I7O

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2020-04-30. Materials Data on Y3I7O by Materials Project. https://doi.org/10.17188/1289116

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