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DOE OSTI · 1289334

Materials Data on BaYI5 by Materials Project

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Abstract

BaYI5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.24 Å. Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Y–I bond distances ranging from 2.98–3.11 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Y3+ atoms.

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36 MATERIALS SCIENCEBa-I-YBaYI5crystal structure

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2020-07-15. Materials Data on BaYI5 by Materials Project. https://doi.org/10.17188/1289334

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