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DOE OSTI · 1289636

Materials Data on BaLaI5 by Materials Project

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Abstract

BaLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.46–3.66 Å. La3+ is bonded to seven I1- atoms to form a mixture of distorted edge and corner-sharing LaI7 pentagonal bipyramids. There are a spread of La–I bond distances ranging from 3.14–3.41 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms.

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36 MATERIALS SCIENCEBa-I-LaBaLaI5crystal structure

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2020-05-01. Materials Data on BaLaI5 by Materials Project. https://doi.org/10.17188/1289636

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