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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Eu(MgGe)3 by Materials Project

Eu(MgGe)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ge atoms to form a mixture of corner and edge-sharing MgGe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.80 Å) Mg–Ge bond lengths. In the second Mg site, Mg is bonded to four Ge atoms to form a mixture of corner and edge-sharing MgGe4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.78 Å) Mg–Ge bond lengths. In the third Mg site, Mg is bonded to four equivalent Ge atoms to form a mixture of corner and edge-sharing MgGe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.80 Å) Mg–Ge bond lengths. Eu is bonded in a 2-coordinate geometry to ten Ge atoms. There are a spread of Eu–Ge bond distances ranging from 3.17–3.46 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Eu and three Ge atoms. There are one shorter (2.50 Å) and two longer (2.52 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Mg, four equivalent Eu, and one Ge atom. In the third Ge site, Ge is bonded in a body-centered cubic geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(MgGe)2 by Materials Project

Ba(MgGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Mg and eight equivalent Ge atoms. All Ba–Mg bond lengths are 3.71 Å. All Ba–Ge bond lengths are 3.58 Å. Mg is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of corner, edge, and face-sharing MgBa4Ge4 tetrahedra. All Mg–Ge bond lengths are 2.81 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Mg, and one Ge atom. The Ge–Ge bond length is 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGe by Materials Project

MgGe is alpha-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 7-coordinate geometry to seven equivalent Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.86–2.99 Å. Ge is bonded in a 7-coordinate geometry to seven equivalent Mg atoms.

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 Eu3(MgGe)5 by Materials Project

Eu3(MgGe)5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ge atoms to form MgGe4 tetrahedra that share corners with five MgGe4 tetrahedra and edges with four MgEuGe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.77 Å) Mg–Ge bond lengths. In the second Mg site, Mg is bonded to one Eu and four Ge atoms to form distorted MgEuGe4 tetrahedra that share corners with seven MgGe4 tetrahedra, edges with four MgEu2Ge4 tetrahedra, and faces with two equivalent MgEu2Ge4 tetrahedra. The Mg–Eu bond length is 3.33 Å. There are a spread of Mg–Ge bond distances ranging from 2.71–2.83 Å. In the third Mg site, Mg is bonded to one Eu and four Ge atoms to form MgEuGe4 tetrahedra that share corners with nine MgEuGe4 tetrahedra, edges with two equivalent MgEuGe4 tetrahedra, and faces with two equivalent MgEu2Ge4 tetrahedra. The Mg–Eu bond length is 3.34 Å. There are one shorter (2.69 Å) and three longer (2.78 Å) Mg–Ge bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Eu and four Ge atoms to form distorted MgEu2Ge4 tetrahedra that share corners with eight MgGe4 tetrahedra, edges with five MgEuGe4 tetrahedra, and faces with three MgEuGe4 tetrahedra. Both Mg–Eu bond lengths are 3.38 Å. There are a spread of Mg–Ge bond distances ranging from 2.77–2.81 Å. In the fifth Mg site, Mg is bonded to two equivalent Eu and four Ge atoms to form distorted MgEu2Ge4 tetrahedra that share corners with nine MgGe4 tetrahedra, edges with three MgEu2Ge4 tetrahedra, and faces with three MgEuGe4 tetrahedra. Both Mg–Eu bond lengths are 3.32 Å. There are a spread of Mg–Ge bond distances ranging from 2.74–2.82 Å. There are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Eu–Ge bond distances ranging from 3.26–3.46 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Eu–Ge bond distances ranging from 3.28–3.42 Å. In the third Eu site, Eu is bonded in a 6-coordinate geometry to six Mg and six Ge atoms. There are a spread of Eu–Ge bond distances ranging from 3.15–3.24 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Mg, four Eu, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to six Mg and one Eu atom. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Mg, six Eu, and two Ge atoms. The Ge–Ge bond length is 2.60 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Mg and four Eu atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Mg, four Eu, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2MnGe2 by Materials Project

(MgGe)2Mn crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one manganese molecule and two MgGe clusters. In each MgGe cluster, Mg is bonded in a single-bond geometry to one Ge atom. The Mg–Ge bond length is 2.58 Å. Ge is bonded in a single-bond geometry to one Mg atom.

36 MATERIALS SCIENCE↗