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DOE OSTI · 1299894

Materials Data on LaMgI5 by Materials Project

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Abstract

MgLaI5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two MgLaI5 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four I1- atoms to form MgI4 tetrahedra that share a cornercorner with one LaI6 octahedra and edges with two LaI6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Mg–I bond distances ranging from 2.74–2.86 Å. In the second Mg2+ site, Mg2+ is bonded to four I1- atoms to form MgI4 tetrahedra that share a cornercorner with one LaI6 octahedra and edges with two LaI6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Mg–I bond distances ranging from 2.73–2.83 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six I1- atoms to form distorted LaI6 octahedra that share corners with two equivalent LaI6 octahedra, a cornercorner with one MgI4 tetrahedra, and edges with two MgI4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of La–I bond distances ranging from 2.97–3.43 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form distorted LaI6 octahedra that share corners with two equivalent LaI6 octahedra, a cornercorner with one MgI4 tetrahedra, and edges with two MgI4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of La–I bond distances ranging from 2.97–3.44 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one La3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Mg2+ and one La3+ atom. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Mg2+ and two La3+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to one Mg2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in an L-shaped geometry to one Mg2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a water-like geometry to one Mg2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a water-like geometry to one Mg2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted T-shaped geometry to one Mg2+ and two La3+ atoms. In the ninth I1- site, I1- is bonded in an L-shaped geometry to one Mg2+ and one La3+ atom. In the tenth I1- site, I1- is bonded in a single-bond geometry to one La3+ atom.

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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/10.17188/1299894

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