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DOE OSTI · 1301062

Materials Data on LaMgI5 by Materials Project

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Abstract

MgLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to four I1- atoms to form MgI4 tetrahedra that share corners with two equivalent LaI6 octahedra and an edgeedge with one MgI4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Mg–I bond distances ranging from 2.75–2.77 Å. La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with four equivalent LaI6 octahedra and corners with two equivalent MgI4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of La–I bond distances ranging from 3.14–3.20 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 120 degrees geometry to one Mg2+ and one La3+ atom. In the second I1- site, I1- is bonded in a bent 120 degrees geometry to one Mg2+ and one La3+ atom. In the third I1- site, I1- is bonded in a linear geometry to two equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Mg2+ atoms.

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36 MATERIALS SCIENCEcrystal structureI-La-MgLaMgI5

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2020-04-29. Materials Data on LaMgI5 by Materials Project. https://doi.org/10.17188/1301062

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