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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeMgCu2 by Materials Project

MgCeCu2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six equivalent Cu atoms. All Mg–Cu bond lengths are 2.76 Å. Ce is bonded in a 8-coordinate geometry to eight equivalent Cu atoms. There are two shorter (2.85 Å) and six longer (2.98 Å) Ce–Cu bond lengths. Cu is bonded in a 8-coordinate geometry to three equivalent Mg and four equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2MgCu2 by Materials Project

Ce2Cu2Mg crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded to eight equivalent Ce and four equivalent Cu atoms to form a mixture of distorted corner and face-sharing MgCe8Cu4 cuboctahedra. All Mg–Ce bond lengths are 3.42 Å. All Mg–Cu bond lengths are 3.07 Å. Ce is bonded in a 6-coordinate geometry to four equivalent Mg and six equivalent Cu atoms. There are two shorter (2.92 Å) and four longer (2.98 Å) Ce–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Ce, and one Cu atom. The Cu–Cu bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg2Cu by Materials Project

Mg2CeCu 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 Ce and four equivalent Cu atoms. All Mg–Ce bond lengths are 3.03 Å. All Mg–Cu bond lengths are 3.03 Å. Ce is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Cu atoms. All Ce–Cu bond lengths are 3.50 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg2Cu9 by Materials Project

CeMg2Cu9 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 2.88–2.96 Å. Ce is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.91 Å) and twelve longer (3.25 Å) Ce–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 CuCe2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuCe2Mg3Cu7 cuboctahedra. All Cu–Cu bond lengths are 2.46 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce and nine Cu atoms. There are six shorter (2.53 Å) and three longer (2.91 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce and nine Cu atoms. All Cu–Cu bond lengths are 2.51 Å. In the fourth Cu site, Cu is bonded to three equivalent Mg, two equivalent Ce, and seven Cu atoms to form CuCe2Mg3Cu7 cuboctahedra that share corners with seventeen CuCe2Mg3Cu7 cuboctahedra, edges with eight equivalent CuCe2Mg3Cu7 cuboctahedra, and faces with fourteen CuMg6Cu6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.54 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMgCu by Materials Project

MgCeCu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to six equivalent Ce and four Cu atoms. There are two shorter (3.35 Å) and four longer (3.50 Å) Mg–Ce bond lengths. There are two shorter (2.77 Å) and two longer (2.99 Å) Mg–Cu bond lengths. Ce is bonded in a 5-coordinate geometry to six equivalent Mg and five Cu atoms. There are four shorter (3.10 Å) and one longer (3.23 Å) Ce–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Ce atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Cu by Materials Project

Mg6CeCu 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 distorted single-bond geometry to six Mg, two equivalent Ce, and one Cu atom. There are a spread of Mg–Mg bond distances ranging from 3.06–3.42 Å. There are one shorter (3.44 Å) and one longer (3.57 Å) Mg–Ce bond lengths. The Mg–Cu bond length is 2.82 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to six Mg, two equivalent Ce, and two equivalent Cu atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.26 Å. Both Mg–Ce bond lengths are 3.26 Å. Both Mg–Cu bond lengths are 2.96 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Cu atoms. Both Mg–Mg bond lengths are 3.08 Å. Both Mg–Cu bond lengths are 3.29 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Ce atoms. Both Mg–Ce bond lengths are 3.18 Å. Ce is bonded in a 12-coordinate geometry to ten Mg and two equivalent Cu atoms. Both Ce–Cu bond lengths are 3.13 Å. Cu is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg14Cu by Materials Project

Mg14CeCu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgMg10Cu2 cuboctahedra, edges with two equivalent CuMg12 cuboctahedra, edges with eight MgMg10Cu2 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.26 Å. Both Mg–Cu bond lengths are 3.23 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent CuMg12 cuboctahedra, corners with fourteen MgMg10Cu2 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.36 Å. Both Mg–Ce bond lengths are 3.23 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one Cu atom. There are a spread of Mg–Mg bond distances ranging from 3.18–3.29 Å. The Mg–Ce bond length is 3.22 Å. The Mg–Cu bond length is 3.01 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgMg10Cu2 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, faces with three equivalent CuMg12 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve equivalent MgMg10Cu2 cuboctahedra, edges with six equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with twelve MgCe2Mg10 cuboctahedra. Cu is bonded to twelve Mg atoms to form CuMg12 cuboctahedra that share corners with six equivalent CuMg12 cuboctahedra, corners with twelve equivalent MgCe2Mg10 cuboctahedra, edges with six equivalent MgMg10Cu2 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with twelve MgMg10Cu2 cuboctahedra.

36 MATERIALS SCIENCE↗