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DOE OSTI2020

Materials Data on LaMg2Ni by Materials Project

LaMg2Ni crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ni atoms. There are two shorter (2.76 Å) and one longer (2.84 Å) Mg–Ni bond lengths. La is bonded in a 3-coordinate geometry to three equivalent Ni atoms. There are one shorter (2.91 Å) and two longer (3.02 Å) La–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMgNi4 by Materials Project

LaMgNi4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent La and twelve equivalent Ni atoms. All Mg–La bond lengths are 3.08 Å. All Mg–Ni bond lengths are 2.95 Å. La is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Ni atoms. All La–Ni bond lengths are 2.96 Å. Ni is bonded to three equivalent Mg, three equivalent La, and six equivalent Ni atoms to form a mixture of edge, corner, and face-sharing NiLa3Mg3Ni6 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.55 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2MgNi2 by Materials Project

La2Ni2Mg crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded to eight equivalent La and four equivalent Ni atoms to form a mixture of distorted corner and face-sharing MgLa8Ni4 cuboctahedra. All Mg–La bond lengths are 3.43 Å. All Mg–Ni bond lengths are 3.03 Å. La is bonded in a 6-coordinate geometry to four equivalent Mg and six equivalent Ni atoms. There are two shorter (2.95 Å) and four longer (3.00 Å) La–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent La, and one Ni atom. The Ni–Ni bond length is 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg2Ni9 by Materials Project

LaMg2Ni9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.81–2.87 Å. La is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.83 Å) and twelve longer (3.18 Å) La–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mg, two equivalent La, and seven Ni atoms to form NiLa2Mg3Ni7 cuboctahedra that share corners with seventeen NiMg6Ni6 cuboctahedra, edges with eight equivalent NiLa2Mg3Ni7 cuboctahedra, and faces with fourteen NiLa2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.48 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. All Ni–Ni bond lengths are 2.83 Å. In the third Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiLa2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiLa2Mg3Ni7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Mg4Ni7 by Materials Project

Mg4La23Ni7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three Mg and nine La atoms to form a mixture of corner and face-sharing MgLa9Mg3 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–La bond distances ranging from 3.47–3.74 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine La atoms to form face-sharing MgLa9Mg3 cuboctahedra. There are three shorter (3.51 Å) and six longer (3.68 Å) Mg–La bond lengths. There are nine inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to two equivalent Mg, two equivalent La, and two Ni atoms. Both La–La bond lengths are 3.82 Å. There are one shorter (3.45 Å) and one longer (3.66 Å) La–Ni bond lengths. In the second La site, La is bonded in a 3-coordinate geometry to two equivalent La and three Ni atoms. Both La–La bond lengths are 3.80 Å. There are two shorter (2.99 Å) and one longer (3.05 Å) La–Ni bond lengths. In the third La site, La is bonded in a distorted water-like geometry to one Mg, one La, and four Ni atoms. The La–La bond length is 3.49 Å. There are two shorter (2.86 Å) and two longer (3.70 Å) La–Ni bond lengths. In the fourth La site, La is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Ni atoms. Both La–Ni bond lengths are 2.89 Å. In the fifth La site, La is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent La, and three equivalent Ni atoms. All La–La bond lengths are 3.73 Å. All La–Ni bond lengths are 2.91 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to one Mg, eleven La, and two equivalent Ni atoms. There are a spread of La–La bond distances ranging from 3.66–4.08 Å. Both La–Ni bond lengths are 3.65 Å. In the seventh La site, La is bonded in a 3-coordinate geometry to three Mg and three Ni atoms. There are two shorter (2.90 Å) and one longer (2.92 Å) La–Ni bond lengths. In the eighth La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg, two equivalent La, and two Ni atoms. There are one shorter (2.85 Å) and one longer (2.94 Å) La–Ni bond lengths. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent La and three equivalent Ni atoms. All La–Ni bond lengths are 2.99 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine La atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight La atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2MgNi2 by Materials Project

La2Ni2Mg crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight La and four Ni atoms to form a mixture of distorted corner and face-sharing MgLa8Ni4 cuboctahedra. There are a spread of Mg–La bond distances ranging from 3.42–3.53 Å. There are a spread of Mg–Ni bond distances ranging from 2.93–3.34 Å. In the second Mg site, Mg is bonded to eight La and four Ni atoms to form a mixture of distorted corner and face-sharing MgLa8Ni4 cuboctahedra. There are a spread of Mg–La bond distances ranging from 3.40–3.49 Å. There are a spread of Mg–Ni bond distances ranging from 2.95–3.14 Å. There are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to four Mg and six Ni atoms. There are a spread of La–Ni bond distances ranging from 2.94–3.16 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Mg and six Ni atoms. There are a spread of La–Ni bond distances ranging from 2.93–3.10 Å. In the third La site, La is bonded in a 6-coordinate geometry to four Mg and six Ni atoms. There are a spread of La–Ni bond distances ranging from 2.89–3.05 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to four Mg and six Ni atoms. There are a spread of La–Ni bond distances ranging from 2.93–3.13 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six La, and one Ni atom. The Ni–Ni bond length is 2.66 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six La, and one Ni atom. The Ni–Ni bond length is 2.60 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to two Mg, six La, and one Ni atom. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two Mg, six La, and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4MgNi by Materials Project

MgLa4Ni crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine La atoms to form a mixture of corner and face-sharing MgLa9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–La bond distances ranging from 3.46–3.70 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent La, and three equivalent Ni atoms. All La–La bond lengths are 3.67 Å. All La–Ni bond lengths are 2.91 Å. In the second La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent La, and two equivalent Ni atoms. All La–La bond lengths are 3.79 Å. Both La–Ni bond lengths are 2.94 Å. In the third La site, La is bonded in a 4-coordinate geometry to two equivalent Mg, ten La, and two equivalent Ni atoms. All La–La bond lengths are 3.76 Å. Both La–Ni bond lengths are 3.67 Å. Ni is bonded in a 6-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗