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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YMgNi4 by Materials Project

MgYNi4 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Y and twelve Ni atoms. There are one shorter (3.01 Å) and three longer (3.02 Å) Mg–Y bond lengths. There are a spread of Mg–Ni bond distances ranging from 2.87–2.93 Å. Y is bonded in a 12-coordinate geometry to four equivalent Mg and twelve Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.88–2.91 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mg, three equivalent Y, and six Ni atoms to form a mixture of corner, edge, and face-sharing NiY3Mg3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.51 Å. In the second Ni site, Ni is bonded to three equivalent Mg, three equivalent Y, and six Ni atoms to form a mixture of corner, edge, and face-sharing NiY3Mg3Ni6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.48 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to three equivalent Mg, three equivalent Y, and six Ni atoms to form a mixture of corner, edge, and face-sharing NiY3Mg3Ni6 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.48 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2MgNi2 by Materials Project

MgY2Ni2 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 2.93 Å. Y is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.85 Å) and four longer (2.88 Å) Y–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Y, and one Ni atom. The Ni–Ni bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4MgNi by Materials Project

Y4NiMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form a mixture of face and corner-sharing MgY9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. There are a spread of Mg–Y bond distances ranging from 3.29–3.52 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Y, and two equivalent Ni atoms. All Y–Y bond lengths are 3.63 Å. Both Y–Ni bond lengths are 2.80 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to two equivalent Mg, ten Y, and two equivalent Ni atoms. There are two shorter (3.53 Å) and four longer (3.56 Å) Y–Y bond lengths. Both Y–Ni bond lengths are 3.53 Å. In the third Y site, Y is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Y, and three equivalent Ni atoms. All Y–Ni bond lengths are 2.81 Å. Ni is bonded in a 6-coordinate geometry to nine Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg6Ni by Materials Project

Mg6YNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and two equivalent Ni atoms. The Mg–Mg bond length is 3.09 Å. Both Mg–Ni bond lengths are 3.00 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and two equivalent Y atoms. There are two shorter (3.02 Å) and four longer (3.07 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.12 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Ni atom. The Mg–Ni bond length is 2.90 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Ni atoms. Both Mg–Ni bond lengths are 3.11 Å. Y is bonded in a 2-coordinate geometry to two equivalent Mg and two equivalent Ni atoms. Both Y–Ni bond lengths are 2.99 Å. Ni is bonded in a 10-coordinate geometry to eight Mg and two equivalent Y atoms.

36 MATERIALS SCIENCE↗