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DOE OSTI2020

Materials Data on Tm(FeGe)6 by Materials Project

Tm(FeGe)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Fe and eight Ge atoms to form distorted TmFe12Ge8 hexagonal bipyramids that share corners with four equivalent TmFe12Ge8 hexagonal bipyramids, faces with eight equivalent FeTm2Fe4Ge6 cuboctahedra, and faces with four TmFe12Ge8 hexagonal bipyramids. There are a spread of Tm–Fe bond distances ranging from 3.24–3.28 Å. There are a spread of Tm–Ge bond distances ranging from 2.81–2.98 Å. In the second Tm site, Tm is bonded to twelve Fe and eight Ge atoms to form distorted face-sharing TmFe12Ge8 hexagonal bipyramids. There are eight shorter (3.26 Å) and four longer (3.27 Å) Tm–Fe bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.80–2.98 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tm, four equivalent Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.56 Å. There are four shorter (2.50 Å) and two longer (2.68 Å) Fe–Ge bond lengths. In the second Fe site, Fe is bonded to two equivalent Tm, four Fe, and six Ge atoms to form distorted FeTm2Fe4Ge6 cuboctahedra that share corners with four equivalent FeTm2Fe4Ge6 cuboctahedra, edges with two equivalent FeTm2Fe4Ge6 cuboctahedra, faces with four equivalent FeTm2Fe4Ge6 cuboctahedra, and faces with four equivalent TmFe12Ge8 hexagonal bipyramids. There are two shorter (2.56 Å) and two longer (2.57 Å) Fe–Fe bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.50–2.68 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tm, four Fe, and six Ge atoms. Both Fe–Fe bond lengths are 2.55 Å. There are a spread of Fe–Ge bond distances ranging from 2.48–2.68 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Tm, four Fe, and six Ge atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Fe–Fe bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.51–2.67 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three Tm and six Fe atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Fe atoms. In the third Ge site, Ge is bonded in a 12-coordinate geometry to three Tm and six Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to six Fe atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Tm and six Fe atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to one Tm and six Fe atoms. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to one Tm, six Fe, and one Ge atom. The Ge–Tm bond length is 2.80 Å. All Ge–Fe bond lengths are 2.67 Å. The Ge–Ge bond length is 2.50 Å. In the eighth Ge site, Ge is bonded in a 8-coordinate geometry to one Tm, six Fe, and one Ge atom. Both Ge–Fe bond lengths are 2.68 Å. The Ge–Ge bond length is 2.50 Å. In the ninth Ge site, Ge is bonded in a 8-coordinate geometry to one Tm, six Fe, and one Ge atom. The Ge–Ge bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLi7Ge8 by Materials Project

RbLi7Ge8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to six Li and seven Ge atoms. There are three shorter (3.58 Å) and three longer (3.90 Å) Rb–Li bond lengths. There are one shorter (3.74 Å) and six longer (3.87 Å) Rb–Ge bond lengths. In the second Rb site, Rb is bonded in a 12-coordinate geometry to six Li and twelve Ge atoms. There are three shorter (3.56 Å) and three longer (3.63 Å) Rb–Li bond lengths. There are a spread of Rb–Ge bond distances ranging from 3.67–3.75 Å. There are six inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Rb and three Ge atoms. There are one shorter (2.56 Å) and two longer (2.69 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to two Rb and five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.64–3.12 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to one Rb and six Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.77–2.87 Å. In the fourth Li site, Li is bonded in a 9-coordinate geometry to one Li and nine Ge atoms. The Li–Li bond length is 3.01 Å. There are a spread of Li–Ge bond distances ranging from 2.85–3.07 Å. In the fifth Li site, Li is bonded in a 9-coordinate geometry to one Li and nine Ge atoms. The Li–Li bond length is 3.01 Å. There are six shorter (2.91 Å) and three longer (3.04 Å) Li–Ge bond lengths. In the sixth Li site, Li is bonded in a 12-coordinate geometry to four Li and twelve Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.99–3.10 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to one Rb, six Li, and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to one Rb, five Li, and three Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the third Ge site, Ge is bonded in a 11-coordinate geometry to one Rb, seven Li, and three Ge atoms. There are one shorter (2.55 Å) and two longer (2.66 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to two Rb, five Li, and three Ge atoms. There are one shorter (2.53 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Li and three Ge atoms. Both Ge–Ge bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge6Bi7O22 by Materials Project

Ge6Bi7O22 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ge+3.83+ sites. In the first Ge+3.83+ site, Ge+3.83+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.72 Å) Ge–O bond length. In the second Ge+3.83+ site, Ge+3.83+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two BiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the third Ge+3.83+ site, Ge+3.83+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two BiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. In the fourth Ge+3.83+ site, Ge+3.83+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two BiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the fifth Ge+3.83+ site, Ge+3.83+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two BiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. In the sixth Ge+3.83+ site, Ge+3.83+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ge–O bond distances ranging from 1.80–1.82 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with four GeO4 tetrahedra and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.63 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with four GeO4 tetrahedra and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.63 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.72 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.71 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.84 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.75 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.64 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ge+3.83+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge+3.83+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge+3.83+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge+3.83+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ge+3.83+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu10Al4Ge11 by Materials Project

Lu10Al4Ge11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.98–3.57 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Lu–Al bond lengths are 3.15 Å. There are a spread of Lu–Ge bond distances ranging from 2.97–3.01 Å. In the third Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Lu–Al bond lengths are 3.15 Å. There are a spread of Lu–Ge bond distances ranging from 2.95–3.00 Å. In the fourth Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Al and seven Ge atoms. Both Lu–Al bond lengths are 3.16 Å. There are a spread of Lu–Ge bond distances ranging from 2.95–3.53 Å. In the fifth Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Lu–Al bond lengths are 3.15 Å. There are a spread of Lu–Ge bond distances ranging from 2.97–3.01 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four Lu and four Ge atoms. There are two shorter (2.64 Å) and two longer (2.66 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to four Lu and four Ge atoms. All Al–Ge bond lengths are 2.66 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded to eight Lu and four equivalent Ge atoms to form a mixture of distorted face and edge-sharing GeLu8Ge4 cuboctahedra. All Ge–Ge bond lengths are 2.72 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Lu and three Ge atoms. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Al, and one Ge atom. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Al, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy10Al4Ge11 by Materials Project

Dy10Al4Ge11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Dy–Ge bond distances ranging from 3.00–3.51 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to six Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.99–3.07 Å. In the third Dy site, Dy is bonded in a 10-coordinate geometry to six Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.99–3.07 Å. In the fourth Dy site, Dy is bonded in a 10-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.97–3.50 Å. In the fifth Dy site, Dy is bonded in a 10-coordinate geometry to six Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.99–3.07 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Ge atoms. All Al–Ge bond lengths are 2.69 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four Ge atoms. There are two shorter (2.69 Å) and two longer (2.70 Å) Al–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded to eight Dy and four equivalent Ge atoms to form a mixture of edge and face-sharing GeDy8Ge4 cuboctahedra. All Ge–Ge bond lengths are 2.74 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. The Ge–Ge bond length is 2.53 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Al, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Al, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3(Ga2Ge3)2 by Materials Project

Yb3(Ga2Ge3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six Ga and seven Ge atoms. There are a spread of Yb–Ga bond distances ranging from 3.23–3.52 Å. There are a spread of Yb–Ge bond distances ranging from 2.98–3.47 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to two equivalent Ga and seven Ge atoms. Both Yb–Ga bond lengths are 3.20 Å. There are a spread of Yb–Ge bond distances ranging from 2.90–3.35 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to five Ga and seven Ge atoms. There are a spread of Yb–Ga bond distances ranging from 3.00–3.47 Å. There are a spread of Yb–Ge bond distances ranging from 3.12–3.27 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 7-coordinate geometry to three Yb and four Ge atoms. There are three shorter (2.51 Å) and one longer (2.57 Å) Ga–Ge bond lengths. In the second Ga site, Ga is bonded to two equivalent Yb and four Ge atoms to form distorted edge-sharing GaYb2Ge4 tetrahedra. There are three shorter (2.53 Å) and one longer (2.58 Å) Ga–Ge bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to four Yb and four Ge atoms. All Ga–Ge bond lengths are 2.55 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to four Yb and four Ge atoms. There are two shorter (2.54 Å) and two longer (2.62 Å) Ga–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two Ga, 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 three Yb, three Ga, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four Yb, two equivalent Ga, and one Ge atom. In the fourth Ge site, Ge is bonded in a 3-coordinate geometry to two equivalent Yb, three Ga, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Yb and four Ga atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Yb, two Ga, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3(Ga2Ge3)2 by Materials Project

Eu3(Ga2Ge3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 1-coordinate geometry to seven Ga and eight Ge atoms. There are a spread of Eu–Ga bond distances ranging from 3.25–3.83 Å. There are a spread of Eu–Ge bond distances ranging from 2.97–3.61 Å. In the second Eu site, Eu is bonded in a 10-coordinate geometry to five Ga and eight Ge atoms. There are a spread of Eu–Ga bond distances ranging from 3.01–3.56 Å. There are a spread of Eu–Ge bond distances ranging from 3.18–3.64 Å. In the third Eu site, Eu is bonded in a 6-coordinate geometry to six Ga and eight Ge atoms. There are a spread of Eu–Ga bond distances ranging from 3.29–3.59 Å. There are a spread of Eu–Ge bond distances ranging from 3.03–3.67 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 7-coordinate geometry to three Eu and four Ge atoms. There are a spread of Ga–Ge bond distances ranging from 2.50–2.63 Å. In the second Ga site, Ga is bonded to five Eu and four Ge atoms to form a mixture of distorted face and edge-sharing GaEu5Ge4 tetrahedra. There are one shorter (2.57 Å) and three longer (2.59 Å) Ga–Ge bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to five Eu and four Ge atoms. There are three shorter (2.58 Å) and one longer (2.61 Å) Ga–Ge bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to five Eu and four Ge atoms. There are a spread of Ga–Ge bond distances ranging from 2.58–2.69 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four Eu, two equivalent Ga, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four Eu and four Ga atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Eu, three Ga, and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Eu, two Ga, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the fifth Ge site, Ge is bonded in a 3-coordinate geometry to three Eu, three Ga, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Eu, two Ga, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na26Ge14Au41 by Materials Project

Na26Au41Ge14 is beta Uranium-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to three Na, nine Au, and three Ge atoms. There are a spread of Na–Na bond distances ranging from 3.09–3.58 Å. There are a spread of Na–Au bond distances ranging from 3.09–3.42 Å. There are one shorter (3.32 Å) and two longer (3.33 Å) Na–Ge bond lengths. In the second Na site, Na is bonded in a 7-coordinate geometry to two equivalent Na, eleven Au, and two equivalent Ge atoms. Both Na–Na bond lengths are 3.02 Å. There are a spread of Na–Au bond distances ranging from 3.11–3.36 Å. Both Na–Ge bond lengths are 3.31 Å. In the third Na site, Na is bonded in a 11-coordinate geometry to two equivalent Na, ten Au, and three Ge atoms. Both Na–Na bond lengths are 3.06 Å. There are a spread of Na–Au bond distances ranging from 3.12–3.23 Å. There are one shorter (3.18 Å) and two longer (3.28 Å) Na–Ge bond lengths. In the fourth Na site, Na is bonded in a 9-coordinate geometry to two equivalent Na, nine Au, and four Ge atoms. Both Na–Na bond lengths are 3.11 Å. There are a spread of Na–Au bond distances ranging from 3.08–3.19 Å. There are two shorter (3.16 Å) and two longer (3.32 Å) Na–Ge bond lengths. In the fifth Na site, Na is bonded in a 7-coordinate geometry to one Na and seven Au atoms. There are a spread of Na–Au bond distances ranging from 3.09–3.25 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to four Na, nine Au, and three Ge atoms. The Na–Na bond length is 3.26 Å. There are a spread of Na–Au bond distances ranging from 3.14–3.48 Å. There are one shorter (3.26 Å) and two longer (3.45 Å) Na–Ge bond lengths. In the seventh Na site, Na is bonded in a 5-coordinate geometry to four Na, nine Au, and three Ge atoms. The Na–Na bond length is 3.29 Å. There are a spread of Na–Au bond distances ranging from 3.14–3.57 Å. There are two shorter (3.31 Å) and one longer (3.37 Å) Na–Ge bond lengths. There are nine inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.92 Å. The Au–Ge bond length is 2.56 Å. In the second Au site, Au is bonded in a 1-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.84 Å. The Au–Ge bond length is 2.55 Å. In the third Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Ge atoms. There are a spread of Au–Au bond distances ranging from 2.86–3.03 Å. There are one shorter (2.59 Å) and one longer (2.64 Å) Au–Ge bond lengths. In the fourth Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.92 Å. The Au–Ge bond length is 2.57 Å. In the fifth Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three Ge atoms. Both Au–Au bond lengths are 2.86 Å. There are a spread of Au–Ge bond distances ranging from 2.61–2.90 Å. In the sixth Au site, Au is bonded in a cuboctahedral geometry to twelve Au atoms. In the seventh Au site, Au is bonded in a 3-coordinate geometry to seven Na, five Au, and two equivalent Ge atoms. There are one shorter (2.73 Å) and four longer (3.09 Å) Au–Au bond lengths. Both Au–Ge bond lengths are 3.25 Å. In the eighth Au site, Au is bonded in a 3-coordinate geometry to seven Na, five Au, and two equivalent Ge atoms. The Au–Au bond length is 2.80 Å. Both Au–Ge bond lengths are 3.23 Å. In the ninth Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Ge atoms. The Au–Au bond length is 2.91 Å. There are one shorter (2.58 Å) and one longer (2.70 Å) Au–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three Na, four equivalent Au, and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the second Ge site, Ge is bonded in a 12-coordinate geometry to five Na and six Au atoms. In the third Ge site, Ge is bonded in a 11-coordinate geometry to four Na and five Au atoms. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to six Na and six Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er12Ga9Ge11 by Materials Project

Er12Ga9Ge11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to five Ga and four equivalent Ge atoms. There are a spread of Er–Ga bond distances ranging from 2.82–3.10 Å. There are two shorter (2.95 Å) and two longer (3.31 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 5-coordinate geometry to four Ga and five Ge atoms. There are two shorter (2.82 Å) and two longer (3.10 Å) Er–Ga bond lengths. There are a spread of Er–Ge bond distances ranging from 2.88–3.31 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to four Ga and five Ge atoms. There are a spread of Er–Ga bond distances ranging from 2.82–3.10 Å. There are a spread of Er–Ge bond distances ranging from 2.87–3.31 Å. In the fourth Er site, Er is bonded in a 10-coordinate geometry to five Ga and five Ge atoms. There are a spread of Er–Ga bond distances ranging from 3.00–3.16 Å. There are a spread of Er–Ge bond distances ranging from 2.95–3.19 Å. In the fifth Er site, Er is bonded in a 10-coordinate geometry to four Ga and six Ge atoms. There are a spread of Er–Ga bond distances ranging from 3.07–3.15 Å. There are a spread of Er–Ge bond distances ranging from 2.96–3.19 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Er, two equivalent Ga, and two equivalent Ge atoms. Both Ga–Ga bond lengths are 2.78 Å. Both Ga–Ge bond lengths are 2.66 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Er, two Ga, and two equivalent Ge atoms. The Ga–Ga bond length is 2.84 Å. Both Ga–Ge bond lengths are 2.67 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Ga, and three Ge atoms. The Ga–Ga bond length is 2.81 Å. There are two shorter (2.68 Å) and one longer (2.82 Å) Ga–Ge bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Ga, and three Ge atoms. There are two shorter (2.68 Å) and one longer (2.81 Å) Ga–Ge bond lengths. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Ga, and three Ge atoms. There are two shorter (2.68 Å) and one longer (2.82 Å) Ga–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er and three Ga atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Ga, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two Ga, 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 five Er, two equivalent Ga, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to five Er, two Ga, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4Co3Ge8 by Materials Project

Nd4Co3Ge8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to four equivalent Co and ten Ge atoms. All Nd–Co bond lengths are 3.29 Å. There are a spread of Nd–Ge bond distances ranging from 3.14–3.27 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Nd–Co bond lengths are 3.25 Å. There are a spread of Nd–Ge bond distances ranging from 3.16–3.35 Å. In the third Nd site, Nd is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.12–3.34 Å. In the fourth Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Nd–Co bond lengths are 3.24 Å. There are a spread of Nd–Ge bond distances ranging from 3.16–3.32 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 5-coordinate geometry to four equivalent Nd and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.28–2.40 Å. In the second Co site, Co is bonded in a 5-coordinate geometry to four equivalent Nd and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.33–2.39 Å. In the third Co site, Co is bonded in a 5-coordinate geometry to four equivalent Nd and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.30–2.40 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four Nd and two equivalent Co atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four Nd and four Co atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Nd and two equivalent Co atoms. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to four Nd and four Co atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to six Nd and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to six Nd, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the seventh Ge site, Ge is bonded in a 1-coordinate geometry to six Nd, one Co, and two equivalent Ge atoms. In the eighth Ge site, Ge is bonded in a 1-coordinate geometry to six Nd, one Co, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAgGe by Materials Project

SrAgGe crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to six Ag and six Ge atoms. There are a spread of Sr–Ag bond distances ranging from 3.30–3.38 Å. There are a spread of Sr–Ge bond distances ranging from 3.21–3.49 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to five Ag and seven Ge atoms. There are a spread of Sr–Ag bond distances ranging from 3.21–3.32 Å. There are a spread of Sr–Ge bond distances ranging from 3.30–3.48 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to six Ag and six Ge atoms. There are a spread of Sr–Ag bond distances ranging from 3.27–3.56 Å. There are a spread of Sr–Ge bond distances ranging from 3.31–3.48 Å. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to six Ag and six Ge atoms. There are a spread of Sr–Ag bond distances ranging from 3.28–3.54 Å. There are a spread of Sr–Ge bond distances ranging from 3.34–3.51 Å. In the fifth Sr site, Sr is bonded in a 12-coordinate geometry to seven Ag and five Ge atoms. There are a spread of Sr–Ag bond distances ranging from 3.20–3.95 Å. There are a spread of Sr–Ge bond distances ranging from 3.26–3.80 Å. There are five inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to six Sr, one Ag, and three Ge atoms. The Ag–Ag bond length is 2.96 Å. There are two shorter (2.72 Å) and one longer (3.19 Å) Ag–Ge bond lengths. In the second Ag site, Ag is bonded in a 10-coordinate geometry to six Sr, one Ag, and three Ge atoms. There are two shorter (2.74 Å) and one longer (3.24 Å) Ag–Ge bond lengths. In the third Ag site, Ag is bonded in a 10-coordinate geometry to six Sr, one Ag, and three Ge atoms. The Ag–Ag bond length is 2.86 Å. There are two shorter (2.68 Å) and one longer (3.15 Å) Ag–Ge bond lengths. In the fourth Ag site, Ag is bonded in a 10-coordinate geometry to six Sr and four Ge atoms. There are a spread of Ag–Ge bond distances ranging from 2.69–3.25 Å. In the fifth Ag site, Ag is bonded in a 9-coordinate geometry to six Sr, one Ag, and two equivalent Ge atoms. Both Ag–Ge bond lengths are 2.68 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sr and three Ag atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Sr, three Ag, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Sr, three Ag, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to six Sr, three Ag, and one Ge atom. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to six Sr, three Ag, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Li3InGe6 by Materials Project

Li3Sr4InGe6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to one Sr, two equivalent In, and four Ge atoms to form distorted LiSrIn2Ge4 tetrahedra that share corners with three equivalent LiSrGe4 tetrahedra, edges with two equivalent LiSrIn2Ge4 tetrahedra, and a faceface with one LiSrGe4 tetrahedra. The Li–Sr bond length is 3.40 Å. Both Li–In bond lengths are 3.38 Å. There are a spread of Li–Ge bond distances ranging from 2.81–2.93 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to two equivalent Sr, one In, and four Ge atoms. Both Li–Sr bond lengths are 3.20 Å. The Li–In bond length is 2.90 Å. There are three shorter (2.77 Å) and one longer (2.82 Å) Li–Ge bond lengths. In the third Li site, Li is bonded to one Sr and four Ge atoms to form a mixture of distorted face and corner-sharing LiSrGe4 tetrahedra. The Li–Sr bond length is 3.25 Å. There are a spread of Li–Ge bond distances ranging from 2.75–2.81 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to one In and six Ge atoms. The Sr–In bond length is 3.38 Å. There are a spread of Sr–Ge bond distances ranging from 3.26–3.38 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to four Li, two equivalent In, and seven Ge atoms. Both Sr–In bond lengths are 3.39 Å. There are a spread of Sr–Ge bond distances ranging from 3.27–3.67 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to two equivalent In and nine Ge atoms. Both Sr–In bond lengths are 3.87 Å. There are a spread of Sr–Ge bond distances ranging from 3.32–3.47 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.29–3.48 Å. In is bonded in a 12-coordinate geometry to three Li, five Sr, and four Ge atoms. There are a spread of In–Ge bond distances ranging from 2.82–2.90 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four Li, four Sr, and two equivalent In atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Li, three Sr, and one In atom. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sr, and two Ge atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sr, and two Ge atoms. The Ge–Ge bond length is 2.54 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Sr, one In, and two Ge atoms. The Ge–Ge bond length is 2.52 Å. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sr, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge7F16 by Materials Project

Ge7F16 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Ge7F16 sheets oriented in the (1, 0, 0) direction. there are seven inequivalent Ge+2.29+ sites. In the first Ge+2.29+ site, Ge+2.29+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Ge–F bond distances ranging from 1.95–2.01 Å. In the second Ge+2.29+ site, Ge+2.29+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ge–F bond distances ranging from 1.85–2.34 Å. In the third Ge+2.29+ site, Ge+2.29+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Ge–F bond distances ranging from 1.84–2.02 Å. In the fourth Ge+2.29+ site, Ge+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ge–F bond distances ranging from 1.88–2.58 Å. In the fifth Ge+2.29+ site, Ge+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ge–F bond distances ranging from 1.96–2.34 Å. In the sixth Ge+2.29+ site, Ge+2.29+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Ge–F bond distances ranging from 1.90–2.64 Å. In the seventh Ge+2.29+ site, Ge+2.29+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ge–F bond distances ranging from 1.81–1.90 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ge+2.29+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Ge+2.29+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ge+2.29+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ge+2.29+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ge+2.29+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to two Ge+2.29+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ge+2.29+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ge+2.29+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ge+2.29+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ge+2.29+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ge+2.29+ atoms. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two Ge+2.29+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ge+2.29+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ge+2.29+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ge+2.29+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ge+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ge25 by Materials Project

Ba6Ge25 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to nineteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.45–3.75 Å. In the second Ba site, Ba is bonded in a 2-coordinate geometry to twelve Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.40–3.99 Å. In the third Ba site, Ba is bonded in a distorted body-centered cubic geometry to eight Ge atoms. There are six shorter (3.48 Å) and two longer (3.99 Å) Ba–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Ba and four Ge atoms. There are two shorter (2.53 Å) and two longer (2.63 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four Ba and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.60 Å. In the third Ge site, Ge is bonded in a 5-coordinate geometry to three Ba and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.60 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a distorted trigonal bipyramidal geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.55 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to four Ba and four Ge atoms. There are one shorter (2.52 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Ba and four Ge atoms. The Ge–Ge bond length is 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGe3Rh5 by Materials Project

SmRh5Ge3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Rh and six Ge atoms. There are a spread of Sm–Rh bond distances ranging from 3.16–3.23 Å. There are a spread of Sm–Ge bond distances ranging from 3.13–3.16 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six Rh and six Ge atoms. There are a spread of Sm–Rh bond distances ranging from 3.10–3.29 Å. There are four shorter (3.10 Å) and two longer (3.23 Å) Sm–Ge bond lengths. There are ten inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.60 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.54 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.47–2.55 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.60 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.52 Å. In the sixth Rh site, Rh is bonded in a 2-coordinate geometry to two equivalent Sm, six Rh, and two Ge atoms. There are two shorter (2.74 Å) and four longer (2.85 Å) Rh–Rh bond lengths. Both Rh–Ge bond lengths are 2.47 Å. In the seventh Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.54 Å. In the eighth Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Rh and four Ge atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Rh–Ge bond lengths. In the ninth Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are one shorter (2.43 Å) and two longer (2.61 Å) Rh–Ge bond lengths. In the tenth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.48–2.55 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Sm and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Ag3Ge5 by Materials Project

Ca6Ag3Ge5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to three Ag and five Ge atoms. There are one shorter (3.24 Å) and two longer (3.33 Å) Ca–Ag bond lengths. There are a spread of Ca–Ge bond distances ranging from 3.13–3.23 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Ag and six Ge atoms. Both Ca–Ag bond lengths are 3.25 Å. There are a spread of Ca–Ge bond distances ranging from 3.14–3.23 Å. In the third Ca site, Ca is bonded in a 11-coordinate geometry to seven Ag and four Ge atoms. There are a spread of Ca–Ag bond distances ranging from 3.10–3.51 Å. There are two shorter (3.20 Å) and two longer (3.23 Å) Ca–Ge bond lengths. In the fourth Ca site, Ca is bonded in a 11-coordinate geometry to six Ag and five Ge atoms. There are a spread of Ca–Ag bond distances ranging from 3.17–3.47 Å. There are a spread of Ca–Ge bond distances ranging from 3.18–3.39 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.14–3.22 Å. In the sixth Ca site, Ca is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.15–3.22 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to six Ca, two equivalent Ag, and two Ge atoms. Both Ag–Ag bond lengths are 2.79 Å. There are one shorter (2.68 Å) and one longer (2.77 Å) Ag–Ge bond lengths. In the second Ag site, Ag is bonded in a 10-coordinate geometry to six Ca, one Ag, and three Ge atoms. The Ag–Ag bond length is 3.03 Å. There are two shorter (2.64 Å) and one longer (2.74 Å) Ag–Ge bond lengths. In the third Ag site, Ag is bonded in a 10-coordinate geometry to six Ca, three Ag, and one Ge atom. The Ag–Ge bond length is 2.66 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two Ge atoms. The Ge–Ge bond length is 2.59 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca, one Ag, and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca, one Ag, and one Ge atom. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to six Ca and four Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22Ge5 by Materials Project

Li22Ge5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are sixteen inequivalent Li sites. In the first Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ge atoms. All Li–Li bond lengths are 2.47 Å. All Li–Ge bond lengths are 2.89 Å. In the second Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.54 Å) and four longer (2.72 Å) Li–Li bond lengths. In the third Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.54 Å) and four longer (2.66 Å) Li–Li bond lengths. In the fourth Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ge atoms. All Li–Li bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.73 Å. In the fifth Li site, Li is bonded in a 11-coordinate geometry to eight Li and three equivalent Ge atoms. There are a spread of Li–Li bond distances ranging from 2.66–3.04 Å. All Li–Ge bond lengths are 3.11 Å. In the sixth Li site, Li is bonded in a 2-coordinate geometry to three Ge atoms. There are two shorter (2.70 Å) and one longer (3.02 Å) Li–Ge bond lengths. In the seventh Li site, Li is bonded in a distorted single-bond geometry to three Ge atoms. There are one shorter (2.70 Å) and two longer (3.07 Å) Li–Ge bond lengths. In the eighth Li site, Li is bonded in a 3-coordinate geometry to two Li and three equivalent Ge atoms. All Li–Ge bond lengths are 2.81 Å. In the ninth Li site, Li is bonded in a distorted linear geometry to one Li and two Ge atoms. There are one shorter (2.65 Å) and one longer (2.66 Å) Li–Ge bond lengths. In the tenth Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Ge atoms. All Li–Ge bond lengths are 2.78 Å. In the eleventh Li site, Li is bonded in a distorted bent 120 degrees geometry to two Ge atoms. There are one shorter (2.65 Å) and one longer (2.67 Å) Li–Ge bond lengths. In the twelfth Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Ge atoms. All Li–Ge bond lengths are 2.77 Å. In the thirteenth Li site, Li is bonded in a 4-coordinate geometry to one Li and four Ge atoms. There are one shorter (2.72 Å) and three longer (2.82 Å) Li–Ge bond lengths. In the fourteenth Li site, Li is bonded in a distorted single-bond geometry to three Ge atoms. There are one shorter (2.76 Å) and two longer (3.08 Å) Li–Ge bond lengths. In the fifteenth Li site, Li is bonded in a distorted single-bond geometry to one Li and one Ge atom. The Li–Ge bond length is 2.70 Å. In the sixteenth Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li and three Ge atoms. There are two shorter (2.79 Å) and one longer (2.96 Å) Li–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eleven Li atoms. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to eight Li atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to thirteen Li atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to thirteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn9(NbGe4)2 by Materials Project

Mn9(NbGe4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to seven Ge atoms to form distorted NbGe7 pentagonal bipyramids that share a cornercorner with one MnGe7 pentagonal bipyramid, corners with three NbGe7 pentagonal bipyramids, an edgeedge with one MnGe7 pentagonal bipyramid, edges with two equivalent NbGe7 pentagonal bipyramids, and faces with two equivalent NbGe7 pentagonal bipyramids. There are a spread of Nb–Ge bond distances ranging from 2.62–2.79 Å. In the second Nb site, Nb is bonded to seven Ge atoms to form distorted NbGe7 pentagonal bipyramids that share corners with three NbGe7 pentagonal bipyramids, corners with four equivalent MnGe7 pentagonal bipyramids, and faces with two equivalent NbGe7 pentagonal bipyramids. There are a spread of Nb–Ge bond distances ranging from 2.69–2.82 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.48–2.51 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.41–2.69 Å. In the third Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.57–2.61 Å. In the fourth Mn site, Mn is bonded to seven Ge atoms to form distorted MnGe7 pentagonal bipyramids that share corners with two equivalent MnGe7 pentagonal bipyramids, corners with five NbGe7 pentagonal bipyramids, and an edgeedge with one NbGe7 pentagonal bipyramid. There are a spread of Mn–Ge bond distances ranging from 2.51–2.76 Å. In the fifth Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.45–2.71 Å. In the sixth Mn site, Mn is bonded in a 4-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.48–2.85 Å. In the seventh Mn site, Mn is bonded in a 4-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.48–2.91 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to one Nb and nine Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Nb and six Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to nine Mn atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two Nb, five Mn, and two equivalent Ge atoms. There are one shorter (2.50 Å) and one longer (2.58 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Nb and five Mn atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to one Nb and seven Mn atoms. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to one Nb and seven Mn atoms.

36 MATERIALS SCIENCE↗