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DOE OSTI · 1290613

Materials Data on BaLaI5 by Materials Project

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Abstract

BaLaI5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.63–4.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.63–4.19 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.27–3.45 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.27–3.44 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the second I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the fourth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the seventh I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the ninth I1- site, I1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the tenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms.

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36 MATERIALS SCIENCEBa-I-LaBaLaI5crystal structure

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2020-05-03. Materials Data on BaLaI5 by Materials Project. https://doi.org/10.17188/1290613

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36 MATERIALS SCIENCE↗