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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeMg5 by Materials Project

Mg5Ce crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.29 Å. Both Mg–Ce bond lengths are 3.33 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with twelve MgCe3Mg9 cuboctahedra, edges with two equivalent CeCe2Mg10 cuboctahedra, edges with nine MgCe2Mg10 cuboctahedra, faces with five equivalent CeCe2Mg10 cuboctahedra, and faces with eight MgCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.34 Å. There are two shorter (3.43 Å) and one longer (3.45 Å) Mg–Ce bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeCe2Mg10 cuboctahedra, edges with three equivalent CeCe2Mg10 cuboctahedra, edges with eight MgCe3Mg9 cuboctahedra, faces with three equivalent CeCe2Mg10 cuboctahedra, and faces with ten MgCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.44 Å. Both Mg–Ce bond lengths are 3.40 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Ce atom to form distorted MgCeMg11 cuboctahedra that share corners with twelve MgCe3Mg9 cuboctahedra, edges with four equivalent CeCe2Mg10 cuboctahedra, edges with five MgCe3Mg9 cuboctahedra, faces with four equivalent CeCe2Mg10 cuboctahedra, and faces with ten MgCe3Mg9 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.23 Å) Mg–Mg bond lengths. The Mg–Ce bond length is 3.31 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent Ce atoms. Both Mg–Mg bond lengths are 3.14 Å. Both Mg–Ce bond lengths are 3.35 Å. Ce is bonded to ten Mg and two equivalent Ce atoms to form CeCe2Mg10 cuboctahedra that share corners with six equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeCe2Mg10 cuboctahedra, edges with nine MgCe3Mg9 cuboctahedra, faces with two equivalent CeCe2Mg10 cuboctahedra, and faces with twelve MgCe3Mg9 cuboctahedra. Both Ce–Ce bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg5 by Materials Project

Mg5Ce crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with eighteen equivalent MgCe2Mg10 cuboctahedra, edges with four equivalent CeMg12 cuboctahedra, edges with fourteen MgCe2Mg10 cuboctahedra, faces with four equivalent CeMg12 cuboctahedra, and faces with sixteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.32 Å. Both Mg–Ce bond lengths are 3.32 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve equivalent MgCe3Mg9 cuboctahedra, edges with eighteen MgCe2Mg10 cuboctahedra, faces with four equivalent CeMg12 cuboctahedra, and faces with sixteen MgCe2Mg10 cuboctahedra. All Mg–Mg bond lengths are 3.24 Å. All Mg–Ce bond lengths are 3.24 Å. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve equivalent MgCe3Mg9 cuboctahedra, edges with six equivalent CeMg12 cuboctahedra, edges with twelve equivalent MgCe2Mg10 cuboctahedra, and faces with twenty MgCe2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg5 by Materials Project

Mg5Ce crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and two equivalent Ce atoms. There are four shorter (3.26 Å) and four longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.37 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with nine equivalent MgCe3Mg9 cuboctahedra, corners with nine equivalent CeMg12 cuboctahedra, edges with six equivalent MgCe3Mg9 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, and faces with five equivalent MgCe3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.35 Å. All Mg–Ce bond lengths are 3.35 Å. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with eighteen equivalent MgCe3Mg9 cuboctahedra, edges with six equivalent CeMg12 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with six equivalent MgCe3Mg9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg by Materials Project

CeMg crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mg is bonded to five equivalent Ce atoms to form a mixture of edge and corner-sharing MgCe5 trigonal bipyramids. There are a spread of Mg–Ce bond distances ranging from 3.21–3.25 Å. Ce is bonded to five equivalent Mg atoms to form a mixture of edge and corner-sharing CeMg5 trigonal bipyramids.

36 MATERIALS SCIENCE↗