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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TbMg2Cu9 by Materials Project

TbCu9Mg2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.89–2.94 Å. Tb is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.89 Å) and twelve longer (3.23 Å) Tb–Cu bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with twelve equivalent CuTb2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuTb2Mg3Cu7 cuboctahedra. All Cu–Cu bond lengths are 2.47 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tb and nine Cu atoms. There are six shorter (2.51 Å) and three longer (2.89 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tb and nine Cu atoms. All Cu–Cu bond lengths are 2.50 Å. In the fourth Cu site, Cu is bonded to three equivalent Mg, two equivalent Tb, and seven Cu atoms to form CuTb2Mg3Cu7 cuboctahedra that share corners with seventeen CuTb2Mg3Cu7 cuboctahedra, edges with eight equivalent CuTb2Mg3Cu7 cuboctahedra, and faces with fourteen CuMg6Cu6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.52 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbMg4Cu by Materials Project

TbCuMg4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Cu atom. Both Mg–Mg bond lengths are 3.14 Å. The Mg–Cu bond length is 2.83 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.29 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Cu atom. Both Mg–Mg bond lengths are 3.10 Å. The Mg–Cu bond length is 2.83 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to one Mg and two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.70 Å. In the fifth Mg site, Mg is bonded to eight Tb and four equivalent Cu atoms to form distorted face-sharing MgTb8Cu4 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.32 Å) Mg–Tb bond lengths. All Mg–Cu bond lengths are 2.99 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Mg and four equivalent Cu atoms. All Tb–Cu bond lengths are 2.96 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Mg and four equivalent Cu atoms. All Tb–Cu bond lengths are 2.98 Å. Cu is bonded in a 9-coordinate geometry to five Mg and four Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2MgCu2 by Materials Project

MgTb2Cu2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded to eight equivalent Tb and four equivalent Cu atoms to form a mixture of distorted face and corner-sharing MgTb8Cu4 cuboctahedra. All Mg–Tb bond lengths are 3.40 Å. All Mg–Cu bond lengths are 3.10 Å. Tb is bonded in a 6-coordinate geometry to four equivalent Mg and six equivalent Cu atoms. There are two shorter (2.90 Å) and four longer (2.96 Å) Tb–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Tb, and one Cu atom. The Cu–Cu bond length is 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbMg2Cu by Materials Project

Mg2TbCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Cu atoms. All Mg–Tb bond lengths are 3.02 Å. All Mg–Cu bond lengths are 3.02 Å. Tb is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Cu atoms. All Tb–Cu bond lengths are 3.48 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Tb atoms.

36 MATERIALS SCIENCE↗