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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgGe5 by Materials Project

MgGe5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MgGe5 sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.98–3.07 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Mg atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Mg atoms. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Mg atom. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Mg atoms. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to three equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGe5 by Materials Project

MgGe5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Ge atoms to form a mixture of face and edge-sharing MgGe12 cuboctahedra. There are six shorter (2.99 Å) and six longer (3.04 Å) Mg–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted trigonal planar geometry to three equivalent Mg atoms. In the second Ge site, Ge is bonded in a distorted water-like geometry to two equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGe5 by Materials Project

MgGe5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ge atoms to form distorted MgMg2Ge10 cuboctahedra that share corners with six equivalent MgMg2Ge10 cuboctahedra, edges with eight equivalent GeGe12 cuboctahedra, faces with four equivalent MgMg2Ge10 cuboctahedra, and faces with eight GeMg2Ge10 cuboctahedra. Both Mg–Mg bond lengths are 2.96 Å. There are a spread of Mg–Ge bond distances ranging from 2.97–3.09 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Mg and four Ge atoms. There are two shorter (2.99 Å) and two longer (3.01 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded to two equivalent Mg and ten Ge atoms to form distorted GeMg2Ge10 cuboctahedra that share corners with twelve GeMg2Ge10 cuboctahedra, edges with three equivalent GeGe12 cuboctahedra, faces with six equivalent MgMg2Ge10 cuboctahedra, and faces with six GeMg2Ge10 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.95–3.01 Å. In the third Ge site, Ge is bonded to twelve Ge atoms to form GeGe12 cuboctahedra that share corners with twelve GeMg2Ge10 cuboctahedra, edges with three equivalent GeMg2Ge10 cuboctahedra, edges with eight equivalent MgMg2Ge10 cuboctahedra, faces with two equivalent MgMg2Ge10 cuboctahedra, and faces with six GeMg2Ge10 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.96–3.08 Å. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent Mg and four equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent Mg and six Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4MgGe4 by Materials Project

MgLu4Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded to five Ge atoms to form distorted corner-sharing MgGe5 square pyramids. There are a spread of Mg–Ge bond distances ranging from 2.72–3.09 Å. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.79–3.01 Å. In the second Lu site, Lu is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.92–3.20 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Lu, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Mg, six Lu, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Lu, and one Ge atom. The Ge–Ge bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm7Mg3Ge8 by Materials Project

Mg3Tm7Ge8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Ge atoms to form distorted corner-sharing MgGe5 square pyramids. There are a spread of Mg–Ge bond distances ranging from 2.73–3.08 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.70–3.09 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.78–3.04 Å. There are seven inequivalent Tm sites. In the first Tm site, Tm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.94–3.23 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.93–3.25 Å. In the third Tm site, Tm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.94–3.24 Å. In the fourth Tm site, Tm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.95–3.25 Å. In the fifth Tm site, Tm is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.82–3.03 Å. In the sixth Tm site, Tm is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.82–3.02 Å. In the seventh Tm site, Tm is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.81–3.02 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to three Mg, four Tm, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Mg, six Tm, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to three Mg, five Tm, and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Tm, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Tm, and one Ge atom. The Ge–Ge bond length is 2.69 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Tm, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Tm, and one Ge atom. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Tm, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7Mg3Ge8 by Materials Project

Mg3Y7Ge8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Ge atoms to form distorted corner-sharing MgGe5 square pyramids. There are a spread of Mg–Ge bond distances ranging from 2.78–3.08 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.73–3.15 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.78–3.08 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.98–3.31 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.96–3.35 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.98–3.30 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.98–3.33 Å. In the fifth Y site, Y is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.87–3.07 Å. In the sixth Y site, Y is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.87–3.05 Å. In the seventh Y site, Y is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.84–3.06 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to three Mg, four Y, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Y, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Y, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Y, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Y, and one Ge atom. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Y, and one Ge atom. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to three Mg, five Y, and one Ge atom. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Y, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4MgGe4 by Materials Project

MgTm4Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded to five Ge atoms to form distorted corner-sharing MgGe5 square pyramids. There are a spread of Mg–Ge bond distances ranging from 2.73–3.10 Å. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.94–3.25 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.81–3.02 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Tm, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Tm, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Tm, and one Ge atom.

36 MATERIALS SCIENCE↗