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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce2MgGe2 by Materials Project

MgCe2Ge2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.95 Å. Ce is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (3.03 Å) and four longer (3.15 Å) Ce–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Ce, and one Ge atom. The Ge–Ge bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6Mg23Ge by Materials Project

Mg23Ce6Ge crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg and three equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.48 Å. All Mg–Ce bond lengths are 3.48 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with four equivalent MgCe4Mg8 cuboctahedra, edges with two equivalent GeCe6 octahedra, and faces with eight equivalent MgCe4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.92 Å. All Mg–Ce bond lengths are 3.63 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three equivalent Ce atoms. All Mg–Mg bond lengths are 3.32 Å. All Mg–Ce bond lengths are 3.45 Å. Ce is bonded in a distorted single-bond geometry to twelve Mg and one Ge atom. The Ce–Ge bond length is 2.95 Å. Ge is bonded to six equivalent Ce atoms to form GeCe6 octahedra that share edges with twelve equivalent MgCe4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5(MgGe)8 by Materials Project

Ce5(MgGe)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with six CeGe6 octahedra, corners with six MgGe4 tetrahedra, edges with three CeGe6 octahedra, and edges with three MgGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are a spread of Mg–Ge bond distances ranging from 2.76–2.97 Å. In the second Mg site, Mg is bonded to one Ce and four Ge atoms to form distorted MgCeGe4 tetrahedra that share corners with four CeGe6 octahedra, corners with six MgGe4 tetrahedra, edges with two equivalent CeGe6 octahedra, edges with three MgGe4 tetrahedra, and faces with three MgCe2Ge4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–60°. The Mg–Ce bond length is 3.43 Å. There are a spread of Mg–Ge bond distances ranging from 2.65–2.89 Å. In the third Mg site, Mg is bonded to three equivalent Ce and four Ge atoms to form distorted MgCe3Ge4 tetrahedra that share a cornercorner with one CeGe6 octahedra, corners with five MgCeGe4 tetrahedra, edges with two equivalent CeGe6 octahedra, edges with six MgCeGe4 tetrahedra, and faces with four MgCe2Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (3.31 Å) and one longer (3.35 Å) Mg–Ce bond lengths. There are one shorter (2.72 Å) and three longer (2.75 Å) Mg–Ge bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Ce and four Ge atoms to form distorted MgCe2Ge4 tetrahedra that share corners with three CeGe6 octahedra, corners with five MgGe4 tetrahedra, edges with three CeGe6 octahedra, edges with four MgCe3Ge4 tetrahedra, and faces with three MgCeGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–58°. Both Mg–Ce bond lengths are 3.36 Å. There are a spread of Mg–Ge bond distances ranging from 2.68–2.82 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to six Ge atoms to form distorted CeGe6 octahedra that share corners with eight MgGe4 tetrahedra, edges with four CeGe6 octahedra, and edges with seven MgGe4 tetrahedra. There are a spread of Ce–Ge bond distances ranging from 3.06–3.26 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Mg and six Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.15–3.29 Å. In the third Ce site, Ce is bonded to six Ge atoms to form distorted CeGe6 octahedra that share corners with twelve MgCe2Ge4 tetrahedra, edges with six CeGe6 octahedra, and edges with six MgCe2Ge4 tetrahedra. There are two shorter (3.04 Å) and four longer (3.12 Å) Ce–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Ce, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four Mg and three Ce atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Mg and three Ce atoms. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to four Mg and three Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Mg7Ge6 by Materials Project

Mg7Ce4Ge6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.72–2.98 Å. In the second Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with two equivalent CeGe6 octahedra, corners with six MgGe4 tetrahedra, edges with two equivalent CeGe6 octahedra, and an edgeedge with one MgGe4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mg–Ge bond distances ranging from 2.80–2.88 Å. In the third Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with three equivalent CeGe6 octahedra, corners with six MgGe4 tetrahedra, and edges with three equivalent CeGe6 octahedra. The corner-sharing octahedra tilt angles range from 14–62°. There are a spread of Mg–Ge bond distances ranging from 2.67–2.94 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.97 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Ge atoms. There are two shorter (3.17 Å) and three longer (3.21 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded to six Ge atoms to form distorted CeGe6 octahedra that share corners with five MgGe4 tetrahedra, edges with four equivalent CeGe6 octahedra, and edges with five MgGe4 tetrahedra. There are a spread of Ce–Ge bond distances ranging from 3.14–3.38 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Mg and four Ce atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four Mg and three equivalent Ce atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Mg and four Ce atoms.

36 MATERIALS SCIENCE↗