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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La5Mg by Materials Project

MgLa5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve La atoms to form MgLa12 cuboctahedra that share corners with eighteen equivalent LaLa9Mg3 cuboctahedra, edges with six equivalent MgLa12 cuboctahedra, edges with twelve equivalent LaLa10Mg2 cuboctahedra, faces with two equivalent MgLa12 cuboctahedra, and faces with eighteen LaLa9Mg3 cuboctahedra. There are six shorter (3.58 Å) and six longer (3.67 Å) Mg–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to three equivalent Mg and nine La atoms to form LaLa9Mg3 cuboctahedra that share corners with nine equivalent MgLa12 cuboctahedra, corners with nine equivalent LaLa9Mg3 cuboctahedra, edges with eighteen LaLa9Mg3 cuboctahedra, faces with three equivalent MgLa12 cuboctahedra, and faces with seventeen LaLa9Mg3 cuboctahedra. All La–La bond lengths are 3.67 Å. In the second La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen equivalent LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa9Mg3 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa9Mg3 cuboctahedra. There are two shorter (3.50 Å) and four longer (3.76 Å) La–La bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Mg by Materials Project

MgLa5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten La atoms. There are a spread of Mg–La bond distances ranging from 3.40–3.90 Å. There are five inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two equivalent Mg and five La atoms. There are a spread of La–La bond distances ranging from 3.49–3.77 Å. In the second La site, La is bonded in a 12-coordinate geometry to three equivalent Mg and three La atoms. There are one shorter (3.67 Å) and two longer (3.68 Å) La–La bond lengths. In the third La site, La is bonded in a 11-coordinate geometry to two equivalent Mg and five La atoms. There are a spread of La–La bond distances ranging from 3.59–3.79 Å. In the fourth La site, La is bonded to one Mg and eleven La atoms to form LaLa11Mg cuboctahedra that share corners with six equivalent LaLa11Mg cuboctahedra, edges with six equivalent LaLa10Mg2 cuboctahedra, and faces with five LaLa11Mg cuboctahedra. There are two shorter (3.64 Å) and two longer (3.80 Å) La–La bond lengths. In the fifth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with six equivalent LaLa10Mg2 cuboctahedra, edges with six equivalent LaLa11Mg cuboctahedra, and faces with five LaLa11Mg cuboctahedra. Both La–La bond lengths are 3.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Mg by Materials Project

MgLa5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a distorted q6 geometry to ten La atoms. There are a spread of Mg–La bond distances ranging from 3.51–3.65 Å. There are five inequivalent La sites. In the first La site, La is bonded to twelve La atoms to form LaLa12 cuboctahedra that share corners with eighteen LaLa12 cuboctahedra, edges with ten LaLa10Mg2 cuboctahedra, and faces with eighteen LaLa12 cuboctahedra. There are a spread of La–La bond distances ranging from 3.65–3.83 Å. In the second La site, La is bonded to four equivalent Mg and eight La atoms to form a mixture of distorted corner, edge, and face-sharing LaLa8Mg4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.53–3.73 Å. In the third La site, La is bonded to two equivalent Mg and ten La atoms to form a mixture of corner, edge, and face-sharing LaLa10Mg2 cuboctahedra. There are four shorter (3.62 Å) and two longer (3.73 Å) La–La bond lengths. In the fourth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with twelve LaLa10Mg2 cuboctahedra, edges with fifteen LaLa12 cuboctahedra, and faces with eighteen LaLa12 cuboctahedra. There are two shorter (3.73 Å) and two longer (3.84 Å) La–La bond lengths. In the fifth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with twelve LaLa10Mg2 cuboctahedra, edges with fifteen LaLa8Mg4 cuboctahedra, and faces with eighteen LaLa12 cuboctahedra. Both La–La bond lengths are 3.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Mg by Materials Project

MgLa5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve La atoms to form MgLa12 cuboctahedra that share corners with six equivalent MgLa12 cuboctahedra, corners with twelve LaLa9Mg3 cuboctahedra, edges with six equivalent MgLa12 cuboctahedra, edges with twelve LaLa10Mg2 cuboctahedra, and faces with twenty LaLa10Mg2 cuboctahedra. There are six shorter (3.61 Å) and six longer (3.70 Å) Mg–La bond lengths. There are eight inequivalent La sites. In the first La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. There are a spread of La–La bond distances ranging from 3.59–3.80 Å. In the second La site, La is bonded to three equivalent Mg and nine La atoms to form LaLa9Mg3 cuboctahedra that share corners with six equivalent MgLa12 cuboctahedra, corners with twelve LaLa9Mg3 cuboctahedra, edges with eighteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. There are three shorter (3.59 Å) and three longer (3.70 Å) La–La bond lengths. In the third La site, La is bonded to three equivalent Mg and nine La atoms to form LaLa9Mg3 cuboctahedra that share corners with six equivalent MgLa12 cuboctahedra, corners with twelve LaLa9Mg3 cuboctahedra, edges with eighteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. All La–La bond lengths are 3.68 Å. In the fourth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa9Mg3 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. There are four shorter (3.65 Å) and two longer (3.80 Å) La–La bond lengths. In the fifth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa9Mg3 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. There are two shorter (3.65 Å) and one longer (3.80 Å) La–La bond lengths. In the sixth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. In the seventh La site, La is bonded to three equivalent Mg and nine La atoms to form LaLa9Mg3 cuboctahedra that share corners with six equivalent MgLa12 cuboctahedra, corners with twelve LaLa9Mg3 cuboctahedra, edges with eighteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. All La–Mg bond lengths are 3.70 Å. There are three shorter (3.68 Å) and three longer (3.70 Å) La–La bond lengths. In the eighth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa9Mg3 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. Both La–Mg bond lengths are 3.61 Å. There are a spread of La–La bond distances ranging from 3.59–3.80 Å.

36 MATERIALS SCIENCE↗