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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SmMg2Ni9 by Materials Project

Mg2SmNi9 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 2.81–2.86 Å. Sm is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.81 Å) and twelve longer (3.15 Å) Sm–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.44–2.81 Å. In the second Ni site, Ni is bonded to three equivalent Mg, two equivalent Sm, and seven Ni atoms to form a mixture of edge, face, and corner-sharing NiSm2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.46 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 NiSm2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiSm2Mg3Ni7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2MgNi2 by Materials Project

MgSm2Ni2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.96 Å. Sm is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.89 Å) and four longer (2.96 Å) Sm–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Sm, and one Ni atom. The Ni–Ni bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm23Mg4Ni7 by Materials Project

Mg4Sm23Ni7 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 equivalent Mg and nine Sm atoms to form face-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Sm bond distances ranging from 3.41–3.62 Å. In the second Mg site, Mg is bonded to three Mg and nine Sm atoms to form a mixture of corner and face-sharing MgSm9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Sm bond distances ranging from 3.38–3.66 Å. There are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two Mg, two equivalent Sm, and two equivalent Ni atoms. Both Sm–Sm bond lengths are 3.74 Å. Both Sm–Ni bond lengths are 2.85 Å. In the second Sm site, Sm is bonded in a distorted T-shaped geometry to two equivalent Sm and three Ni atoms. Both Sm–Sm bond lengths are 3.73 Å. There are two shorter (2.91 Å) and one longer (2.98 Å) Sm–Ni bond lengths. In the third Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four Sm, and two Ni atoms. There are two shorter (3.72 Å) and two longer (3.74 Å) Sm–Sm bond lengths. There are one shorter (2.84 Å) and one longer (2.86 Å) Sm–Ni bond lengths. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to three Mg, two equivalent Sm, and three Ni atoms. Both Sm–Sm bond lengths are 3.55 Å. There are two shorter (2.85 Å) and one longer (2.86 Å) Sm–Ni bond lengths. In the fifth Sm site, Sm is bonded in a 3-coordinate geometry to one Mg, eleven Sm, and two equivalent Ni atoms. There are a spread of Sm–Sm bond distances ranging from 3.50–4.03 Å. Both Sm–Ni bond lengths are 3.60 Å. In the sixth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Sm and three equivalent Ni atoms. All Sm–Ni bond lengths are 2.89 Å. In the seventh Sm site, Sm is bonded in a distorted water-like geometry to one Mg, one Sm, and four Ni atoms. There are two shorter (2.81 Å) and two longer (3.56 Å) Sm–Ni bond lengths. In the eighth Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two Ni atoms. Both Sm–Sm bond lengths are 3.68 Å. There are one shorter (3.45 Å) and one longer (3.59 Å) Sm–Ni bond lengths. In the ninth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Ni atoms. All Sm–Ni bond lengths are 2.84 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Sm atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Sm atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4MgNi by Materials Project

Sm4NiMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Sm atoms to form a mixture of face and corner-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Sm bond distances ranging from 3.35–3.58 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Ni atoms. All Sm–Sm bond lengths are 3.57 Å. All Sm–Ni bond lengths are 2.85 Å. In the second Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Sm, and two equivalent Ni atoms. All Sm–Sm bond lengths are 3.69 Å. Both Sm–Ni bond lengths are 2.87 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two equivalent Ni atoms. All Sm–Sm bond lengths are 3.65 Å. Both Sm–Ni bond lengths are 3.57 Å. Ni is bonded in a 6-coordinate geometry to nine Sm atoms.

36 MATERIALS SCIENCE↗