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DOE OSTI · 1290517

Materials Data on LaMgI5 by Materials Project

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Abstract

MgLaI5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two MgLaI5 sheets oriented in the (0, 1, 0) direction. Mg2+ is bonded to six I1- atoms to form edge-sharing MgI6 octahedra. There are a spread of Mg–I bond distances ranging from 2.94–2.99 Å. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.16–3.60 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent La3+ atoms.

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36 MATERIALS SCIENCEcrystal structureI-La-MgLaMgI5

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2020-07-15. Materials Data on LaMgI5 by Materials Project. https://doi.org/10.17188/1290517

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