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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NdMgNi4 by Materials Project

NdMgNi4 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 Nd and twelve equivalent Ni atoms. All Mg–Nd bond lengths are 3.07 Å. All Mg–Ni bond lengths are 2.93 Å. Nd is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Ni atoms. All Nd–Ni bond lengths are 2.94 Å. Ni is bonded to three equivalent Mg, three equivalent Nd, and six equivalent Ni atoms to form a mixture of corner, edge, and face-sharing NiNd3Mg3Ni6 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.53 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdMg2Ni9 by Materials Project

NdMg2Ni9 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 nine shorter (2.81 Å) and three longer (2.87 Å) Mg–Ni bond lengths. Nd is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.82 Å) and twelve longer (3.16 Å) Nd–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mg, two equivalent Nd, and seven Ni atoms to form a mixture of corner, edge, and face-sharing NiNd2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.46 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and nine Ni atoms. All Ni–Ni bond lengths are 2.82 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 NiNd2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiNd2Mg3Ni7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2MgNi2 by Materials Project

Nd2Ni2Mg crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded to eight equivalent Nd and four equivalent Ni atoms to form a mixture of distorted corner and face-sharing MgNd8Ni4 cuboctahedra. All Mg–Nd bond lengths are 3.38 Å. All Mg–Ni bond lengths are 2.99 Å. Nd is bonded in a 6-coordinate geometry to four equivalent Mg and six equivalent Ni atoms. There are two shorter (2.92 Å) and four longer (2.96 Å) Nd–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Nd, and one Ni atom. The Ni–Ni bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd23Mg4Ni7 by Materials Project

Mg4Nd23Ni7 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 Nd atoms to form face-sharing MgNd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are a spread of Mg–Nd bond distances ranging from 3.42–3.65 Å. In the second Mg site, Mg is bonded to three Mg and nine Nd atoms to form a mixture of face and corner-sharing MgNd9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Nd bond distances ranging from 3.41–3.68 Å. There are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Ni atoms. Both Nd–Ni bond lengths are 2.86 Å. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to two equivalent Nd and three Ni atoms. Both Nd–Nd bond lengths are 3.76 Å. There are two shorter (2.93 Å) and one longer (2.99 Å) Nd–Ni bond lengths. In the third Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg, two equivalent Nd, and two Ni atoms. Both Nd–Nd bond lengths are 3.74 Å. There are one shorter (2.85 Å) and one longer (2.87 Å) Nd–Ni bond lengths. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Mg and three Ni atoms. All Nd–Ni bond lengths are 2.88 Å. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to one Mg, eleven Nd, and two equivalent Ni atoms. There are a spread of Nd–Nd bond distances ranging from 3.53–4.06 Å. Both Nd–Ni bond lengths are 3.61 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Nd and three equivalent Ni atoms. All Nd–Ni bond lengths are 2.91 Å. In the seventh Nd site, Nd is bonded in a distorted water-like geometry to one Mg, one Nd, and four Ni atoms. There are two shorter (2.84 Å) and two longer (3.57 Å) Nd–Ni bond lengths. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg, two equivalent Nd, and two Ni atoms. There are one shorter (3.47 Å) and one longer (3.61 Å) Nd–Ni bond lengths. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Nd, and three equivalent Ni atoms. All Nd–Ni bond lengths are 2.86 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Mg10Ni)2 by Materials Project

Nd(Mg10Ni)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Nd, and one Ni atom. There are a spread of Mg–Mg bond distances ranging from 2.98–3.41 Å. The Mg–Nd bond length is 3.54 Å. The Mg–Ni bond length is 3.00 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent Ni atoms. There are two shorter (2.97 Å) and two longer (3.08 Å) Mg–Mg bond lengths. Both Mg–Ni bond lengths are 2.80 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to twelve Mg and two equivalent Nd atoms. There are four shorter (3.39 Å) and four longer (3.40 Å) Mg–Mg bond lengths. Both Mg–Nd bond lengths are 3.43 Å. In the fourth Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent Ni atoms. All Mg–Mg bond lengths are 3.12 Å. Both Mg–Ni bond lengths are 2.81 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Nd, and one Ni atom to form distorted MgNdMg10Ni cuboctahedra that share corners with fourteen equivalent MgNdMg10Ni cuboctahedra, an edgeedge with one MgNdMg10Ni cuboctahedra, edges with three equivalent NiMg12 cuboctahedra, a faceface with one NiMg12 cuboctahedra, and faces with eight equivalent MgNdMg10Ni cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.17 Å. The Mg–Nd bond length is 3.53 Å. The Mg–Ni bond length is 3.05 Å. Nd is bonded in a 4-coordinate geometry to sixteen Mg atoms. Ni is bonded to twelve Mg atoms to form NiMg12 cuboctahedra that share corners with six equivalent NiMg12 cuboctahedra, edges with twelve equivalent MgNdMg10Ni cuboctahedra, and faces with four equivalent MgNdMg10Ni cuboctahedra.

36 MATERIALS SCIENCE↗