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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaMgI5 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMgI5 by Materials Project

MgLaI5 crystallizes in the orthorhombic Cmcm 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 two shorter (2.94 Å) and four longer (2.96 Å) Mg–I bond lengths. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.17–3.52 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one La3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMgI5 by Materials Project

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 four equivalent LaI6 octahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Mg–I bond distances ranging from 2.75–2.82 Å. La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with two equivalent LaI6 octahedra and corners with four equivalent MgI4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of La–I bond distances ranging from 3.17–3.22 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 150 degrees geometry to two equivalent La3+ atoms. In the third I1- site, I1- is bonded in a bent 150 degrees geometry to one Mg2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to one Mg2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a bent 120 degrees geometry to one Mg2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMgI5 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMgI5 by Materials Project

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.

36 MATERIALS SCIENCE↗