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DOE OSTI · 1304278

Materials Data on Ba3(YI6)2 by Materials Project

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Abstract

Ba3(YI6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.47–4.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.42–3.90 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.46–3.65 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Y–I bond distances ranging from 2.94–3.23 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Y–I bond distances ranging from 3.00–3.14 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the third I1- site, I1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the eleventh I1- site, I1- is bonded in a distorted water-like geometry to two Ba2+ and one Y3+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

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36 MATERIALS SCIENCEBa-I-YBa3(YI6)2crystal structure

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2020-04-30. Materials Data on Ba3(YI6)2 by Materials Project. https://doi.org/10.17188/1304278

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36 MATERIALS SCIENCE↗