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DOE OSTI2020

Materials Data on Ca3Ge4 by Materials Project

Ca3Ge4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to nine Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.00–3.48 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to eleven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.04–3.40 Å. In the third Ca site, Ca is bonded in an octahedral geometry to six equivalent Ge atoms. All Ca–Ge bond lengths are 3.15 Å. In the fourth Ca site, Ca is bonded in a distorted trigonal planar geometry to nine Ge atoms. There are three shorter (3.02 Å) and six longer (3.52 Å) Ca–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to seven Ca and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.68 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.53 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two Ge atoms. The Ge–Ge bond length is 2.52 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Ca and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnNi13Ge8 by Materials Project

Ni13ZnGe8 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ni and six Ge atoms to form a mixture of distorted corner, edge, and face-sharing NiNi6Ge6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.69 Å. There are four shorter (2.46 Å) and two longer (2.61 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to five Ni, one Zn, and five Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.57–2.65 Å. The Ni–Zn bond length is 2.52 Å. There are a spread of Ni–Ge bond distances ranging from 2.34–2.57 Å. In the third Ni site, Ni is bonded to six Ni and six Ge atoms to form a mixture of distorted corner, edge, and face-sharing NiNi6Ge6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.69 Å. There are four shorter (2.46 Å) and two longer (2.60 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded to six Ni and six Ge atoms to form a mixture of distorted corner, edge, and face-sharing NiNi6Ge6 cuboctahedra. Both Ni–Ni bond lengths are 2.58 Å. There are a spread of Ni–Ge bond distances ranging from 2.50–2.61 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to six Ni, one Zn, and six Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.66 Å. The Ni–Zn bond length is 2.52 Å. There are a spread of Ni–Ge bond distances ranging from 2.46–2.90 Å. In the sixth Ni site, Ni is bonded to six Ni and six Ge atoms to form a mixture of distorted corner, edge, and face-sharing NiNi6Ge6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.59–2.62 Å. There are a spread of Ni–Ge bond distances ranging from 2.50–2.61 Å. In the seventh Ni site, Ni is bonded in a 11-coordinate geometry to five Ni, one Zn, and five Ge atoms. The Ni–Zn bond length is 2.51 Å. There are a spread of Ni–Ge bond distances ranging from 2.35–2.59 Å. In the eighth Ni site, Ni is bonded in a 11-coordinate geometry to five Ni, one Zn, and five Ge atoms. The Ni–Zn bond length is 2.52 Å. There are a spread of Ni–Ge bond distances ranging from 2.34–2.63 Å. Zn is bonded in a 8-coordinate geometry to eight Ni and four Ge atoms. There are two shorter (2.90 Å) and two longer (2.91 Å) Zn–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to eight Ni atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to nine Ni and one Zn atom. In the third Ge site, Ge is bonded in a 10-coordinate geometry to ten Ni atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to nine Ni and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Ce7Ge10 by Materials Project

Li8Ce7Ge10 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three Ce and four Ge atoms to form distorted LiCe3Ge4 tetrahedra that share corners with five equivalent LiCe3Ge4 tetrahedra, edges with two equivalent CeGe6 octahedra, edges with six LiCe3Ge4 tetrahedra, and faces with four LiCe3Ge4 tetrahedra. There are two shorter (3.13 Å) and one longer (3.17 Å) Li–Ce bond lengths. There are a spread of Li–Ge bond distances ranging from 2.64–2.69 Å. In the second Li site, Li is bonded to three Ce and four Ge atoms to form distorted LiCe3Ge4 tetrahedra that share a cornercorner with one CeGe6 octahedra, corners with four equivalent LiCe3Ge4 tetrahedra, edges with six LiCe3Ge4 tetrahedra, and faces with four LiCe3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (3.14 Å) and two longer (3.15 Å) Li–Ce bond lengths. There are a spread of Li–Ge bond distances ranging from 2.53–2.67 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.09 Å) and two longer (3.19 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.09–3.33 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.18 Å) and two longer (3.20 Å) Ce–Ge bond lengths. In the fourth Ce site, Ce is bonded to six Ge atoms to form CeGe6 octahedra that share corners with four equivalent LiCe3Ge4 tetrahedra, edges with two equivalent CeGe6 octahedra, and edges with eight equivalent LiCe3Ge4 tetrahedra. There are four shorter (3.07 Å) and two longer (3.12 Å) Ce–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Ce atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Ce atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Ce, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Ce, and two equivalent Ge atoms. There are one shorter (2.50 Å) and one longer (2.53 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Pr7Ge10 by Materials Project

Pr7Li8Ge10 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three Pr and four Ge atoms to form distorted LiPr3Ge4 tetrahedra that share corners with five equivalent LiPr3Ge4 tetrahedra, edges with two equivalent PrGe6 octahedra, edges with six LiPr3Ge4 tetrahedra, and faces with four LiPr3Ge4 tetrahedra. There are two shorter (3.17 Å) and one longer (3.18 Å) Li–Pr bond lengths. There are a spread of Li–Ge bond distances ranging from 2.67–2.79 Å. In the second Li site, Li is bonded to three Pr and four Ge atoms to form distorted LiPr3Ge4 tetrahedra that share a cornercorner with one PrGe6 octahedra, corners with four equivalent LiPr3Ge4 tetrahedra, edges with six LiPr3Ge4 tetrahedra, and faces with four LiPr3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (3.17 Å) and one longer (3.19 Å) Li–Pr bond lengths. There are a spread of Li–Ge bond distances ranging from 2.58–2.76 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.16 Å) and two longer (3.18 Å) Pr–Ge bond lengths. In the second Pr site, Pr is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.15–3.35 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to six Li and six Ge atoms. All Pr–Ge bond lengths are 3.23 Å. In the fourth Pr site, Pr is bonded to six Ge atoms to form PrGe6 octahedra that share corners with four equivalent LiPr3Ge4 tetrahedra, edges with two equivalent PrGe6 octahedra, and edges with eight equivalent LiPr3Ge4 tetrahedra. There are four shorter (3.14 Å) and two longer (3.18 Å) Pr–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Pr atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Pr atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Pr, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Pr, and two equivalent Ge atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Ni9Ge4)4 by Materials Project

Pr3(Ni9Ge4)4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Ni and eight equivalent Ge atoms. There are eight shorter (3.37 Å) and eight longer (3.48 Å) Pr–Ni bond lengths. All Pr–Ge bond lengths are 3.35 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Ni and eight equivalent Ge atoms. There are eight shorter (3.35 Å) and eight longer (3.45 Å) Pr–Ni bond lengths. All Pr–Ge bond lengths are 3.37 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Ni and eight equivalent Ge atoms. There are eight shorter (3.37 Å) and eight longer (3.46 Å) Pr–Ni bond lengths. All Pr–Ge bond lengths are 3.41 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to one Pr, six Ni, and four Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.68 Å. There are a spread of Ni–Ge bond distances ranging from 2.50–2.58 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two Pr, six Ni, and four Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.41–2.66 Å. There are a spread of Ni–Ge bond distances ranging from 2.51–2.63 Å. In the third Ni site, Ni is bonded to eight Ni and four Ge atoms to form a mixture of distorted corner and face-sharing NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.38 Å. There are two shorter (2.38 Å) and two longer (2.39 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded in a 11-coordinate geometry to one Pr, eight Ni, and two Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.41–2.62 Å. There are one shorter (2.46 Å) and one longer (2.49 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded to two Pr, eight Ni, and two Ge atoms to form distorted NiPr2Ni8Ge2 cuboctahedra that share corners with seven NiNi8Ge4 cuboctahedra, edges with four equivalent NiPr2Ni8Ge2 cuboctahedra, and faces with six NiNi8Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.63 Å. There are one shorter (2.49 Å) and one longer (2.55 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 11-coordinate geometry to one Pr, seven Ni, and three Ge atoms. There are two shorter (2.65 Å) and one longer (2.72 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 12-coordinate geometry to two Pr, seven Ni, and three Ge atoms. Both Ge–Ge bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeFe(Ni2Ge)4 by Materials Project

CeNi8FeGe4 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to two equivalent Fe, fourteen Ni, and eight Ge atoms. Both Ce–Fe bond lengths are 3.31 Å. There are a spread of Ce–Ni bond distances ranging from 3.28–3.47 Å. There are a spread of Ce–Ge bond distances ranging from 3.31–3.36 Å. Fe is bonded in a 12-coordinate geometry to two equivalent Ce, one Fe, five Ni, and four Ge atoms. The Fe–Fe bond length is 2.74 Å. There are one shorter (2.54 Å) and four longer (2.58 Å) Fe–Ni bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.42–2.53 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ce, six Ni, and four Ge atoms to form a mixture of distorted face and corner-sharing NiCe2Ni6Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.62 Å. There are a spread of Ni–Ge bond distances ranging from 2.54–2.62 Å. In the second Ni site, Ni is bonded to two equivalent Ce, one Fe, five Ni, and four Ge atoms to form a mixture of distorted face and corner-sharing NiCe2FeNi5Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.62 Å. There are two shorter (2.55 Å) and two longer (2.62 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded to two equivalent Fe, six Ni, and four Ge atoms to form a mixture of face and corner-sharing NiFe2Ni6Ge4 cuboctahedra. Both Ni–Ni bond lengths are 2.57 Å. There are two shorter (2.47 Å) and two longer (2.50 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded to eight Ni and four Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiCe2FeNi5Ge4 cuboctahedra and faces with eight NiCe2Ni6Ge4 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.57 Å) Ni–Ni bond lengths. There are two shorter (2.45 Å) and two longer (2.46 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Ce, six Ni, and four Ge atoms. There are two shorter (2.57 Å) and one longer (2.80 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.39–2.52 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Ce, five Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.38–2.54 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Fe, four Ni, and four Ge atoms. The Ni–Ni bond length is 2.80 Å. There are a spread of Ni–Ge bond distances ranging from 2.41–2.53 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent Ce, one Fe, and eight Ni atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to two equivalent Ce, two equivalent Fe, and seven Ni atoms. In the third Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent Ce, one Fe, and eight Ni atoms. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent Ce and nine Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Ge7 by Materials Project

La4Ge7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of La–Ge bond distances ranging from 3.14–3.34 Å. In the second La site, La is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of La–Ge bond distances ranging from 3.17–3.40 Å. In the third La site, La is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of La–Ge bond distances ranging from 3.15–3.36 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six La and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.65 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four La and two Ge atoms. The Ge–Ge bond length is 2.78 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. The Ge–Ge bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Sm7Ge10 by Materials Project

Li8Sm7Ge10 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three Sm and four Ge atoms to form distorted LiSm3Ge4 tetrahedra that share corners with five equivalent LiSm3Ge4 tetrahedra, edges with two equivalent SmGe6 octahedra, edges with six LiSm3Ge4 tetrahedra, and faces with four LiSm3Ge4 tetrahedra. There are two shorter (3.11 Å) and one longer (3.18 Å) Li–Sm bond lengths. There are a spread of Li–Ge bond distances ranging from 2.62–2.71 Å. In the second Li site, Li is bonded to three Sm and four Ge atoms to form distorted LiSm3Ge4 tetrahedra that share a cornercorner with one SmGe6 octahedra, corners with four equivalent LiSm3Ge4 tetrahedra, edges with six LiSm3Ge4 tetrahedra, and faces with four LiSm3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (3.13 Å) and one longer (3.16 Å) Li–Sm bond lengths. There are a spread of Li–Ge bond distances ranging from 2.53–2.68 Å. There are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.09 Å) and two longer (3.18 Å) Sm–Ge bond lengths. In the second Sm site, Sm is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.08–3.33 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.17 Å) and two longer (3.20 Å) Sm–Ge bond lengths. In the fourth Sm site, Sm is bonded to six Ge atoms to form SmGe6 octahedra that share corners with four equivalent LiSm3Ge4 tetrahedra, edges with two equivalent SmGe6 octahedra, and edges with eight equivalent LiSm3Ge4 tetrahedra. There are four shorter (3.06 Å) and two longer (3.12 Å) Sm–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Sm atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Sm atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Sm, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sm, and two equivalent Ge atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaFe(Ni2Ge)4 by Materials Project

LaFe(Ni2Ge)4 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to two equivalent Fe, fourteen Ni, and eight Ge atoms. Both La–Fe bond lengths are 3.26 Å. There are a spread of La–Ni bond distances ranging from 3.22–3.43 Å. There are a spread of La–Ge bond distances ranging from 3.27–3.32 Å. Fe is bonded in a 4-coordinate geometry to two equivalent La, one Fe, five Ni, and four Ge atoms. The Fe–Fe bond length is 2.73 Å. There are one shorter (2.52 Å) and four longer (2.56 Å) Fe–Ni bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.37–2.46 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent La, six Ni, and four Ge atoms to form a mixture of distorted corner and face-sharing NiLa2Ni6Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.56 Å. There are a spread of Ni–Ge bond distances ranging from 2.52–2.60 Å. In the second Ni site, Ni is bonded to two equivalent La, one Fe, five Ni, and four Ge atoms to form a mixture of distorted corner and face-sharing NiLa2FeNi5Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.57 Å. There are a spread of Ni–Ge bond distances ranging from 2.50–2.58 Å. In the third Ni site, Ni is bonded to eight Ni and four Ge atoms to form distorted NiNi8Ge4 cuboctahedra that share corners with four equivalent NiLa2FeNi5Ge4 cuboctahedra and faces with eight NiLa2Ni6Ge4 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.55 Å) Ni–Ni bond lengths. There are two shorter (2.40 Å) and two longer (2.42 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded to two equivalent Fe, six Ni, and four Ge atoms to form a mixture of distorted corner and face-sharing NiFe2Ni6Ge4 cuboctahedra. Both Ni–Ni bond lengths are 2.56 Å. There are two shorter (2.40 Å) and two longer (2.42 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent La, three Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.37–2.50 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent La, three Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.36–2.49 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent La, two equivalent Fe, four Ni, and four Ge atoms. The Ni–Ni bond length is 2.82 Å. There are a spread of Ni–Ge bond distances ranging from 2.37–2.47 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent La, one Fe, and eight Ni atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to two equivalent La, two equivalent Fe, and seven Ni atoms. In the third Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent La, one Fe, and eight Ni atoms. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent La and nine Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Ge6 by Materials Project

Ba7Ge6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.39–3.53 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to seven Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.52–4.08 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.42–3.81 Å. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.29–3.90 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Ba and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to seven Ba and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Ba and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to seven Ba and two Ge atoms. The Ge–Ge bond length is 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCrGe by Materials Project

NbCrGe is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven Cr, and five Ge atoms. There are a spread of Nb–Nb bond distances ranging from 2.81–3.15 Å. There are a spread of Nb–Cr bond distances ranging from 2.94–3.02 Å. There are a spread of Nb–Ge bond distances ranging from 2.88–2.91 Å. In the second Nb site, Nb is bonded in a 1-coordinate geometry to four Nb, five Cr, and seven Ge atoms. The Nb–Nb bond length is 3.02 Å. There are a spread of Nb–Cr bond distances ranging from 2.81–3.14 Å. There are a spread of Nb–Ge bond distances ranging from 2.79–3.02 Å. In the third Nb site, Nb is bonded in a 1-coordinate geometry to four Nb, five Cr, and seven Ge atoms. There are two shorter (3.11 Å) and one longer (3.15 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.81–3.14 Å. There are a spread of Nb–Ge bond distances ranging from 2.79–3.02 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven Cr, and five Ge atoms. There are a spread of Nb–Cr bond distances ranging from 2.94–3.02 Å. There are a spread of Nb–Ge bond distances ranging from 2.88–2.91 Å. In the fifth Nb site, Nb is bonded in a 1-coordinate geometry to four Nb, five Cr, and seven Ge atoms. The Nb–Nb bond length is 3.02 Å. There are a spread of Nb–Cr bond distances ranging from 2.81–3.14 Å. There are a spread of Nb–Ge bond distances ranging from 2.79–3.02 Å. In the sixth Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven Cr, and five Ge atoms. The Nb–Nb bond length is 2.81 Å. There are a spread of Nb–Cr bond distances ranging from 2.94–3.02 Å. There are a spread of Nb–Ge bond distances ranging from 2.88–2.91 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to six Nb, two equivalent Cr, and four Ge atoms. Both Cr–Cr bond lengths are 2.37 Å. There are a spread of Cr–Ge bond distances ranging from 2.49–2.53 Å. In the second Cr site, Cr is bonded to six Nb, four Cr, and two equivalent Ge atoms to form distorted CrNb6Cr4Ge2 cuboctahedra that share corners with four equivalent CrNb6Cr4Ge2 cuboctahedra, corners with ten GeNb6Cr2Ge4 cuboctahedra, edges with two equivalent CrNb6Cr4Ge2 cuboctahedra, edges with four equivalent GeNb6Cr2Ge4 cuboctahedra, faces with four equivalent CrNb6Cr4Ge2 cuboctahedra, and faces with eight GeNb6Cr6 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.56 Å) Cr–Cr bond lengths. There are one shorter (2.54 Å) and one longer (2.65 Å) Cr–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to six Nb and six Cr atoms to form GeNb6Cr6 cuboctahedra that share corners with fourteen GeNb6Cr6 cuboctahedra, edges with six GeNb6Cr6 cuboctahedra, faces with four equivalent GeNb6Cr2Ge4 cuboctahedra, and faces with eight equivalent CrNb6Cr4Ge2 cuboctahedra. In the second Ge site, Ge is bonded to six Nb, two equivalent Cr, and four Ge atoms to form distorted GeNb6Cr2Ge4 cuboctahedra that share corners with six equivalent CrNb6Cr4Ge2 cuboctahedra, corners with eight GeNb6Cr6 cuboctahedra, edges with two equivalent GeNb6Cr2Ge4 cuboctahedra, edges with four equivalent CrNb6Cr4Ge2 cuboctahedra, faces with two equivalent CrNb6Cr4Ge2 cuboctahedra, and faces with ten GeNb6Cr6 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.47–2.64 Å. In the third Ge site, Ge is bonded to six Nb, two equivalent Cr, and four equivalent Ge atoms to form distorted GeNb6Cr2Ge4 cuboctahedra that share corners with six GeNb6Cr6 cuboctahedra, corners with eight equivalent CrNb6Cr4Ge2 cuboctahedra, edges with six GeNb6Cr6 cuboctahedra, faces with four equivalent CrNb6Cr4Ge2 cuboctahedra, and faces with eight equivalent GeNb6Cr2Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Ge6 by Materials Project

Sr7Ge6 is delta Molybdenum Boride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.20–3.34 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.34–3.77 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.24–3.62 Å. In the fourth Sr site, Sr is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.12–3.67 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Sr and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to seven Sr and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Sr and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to seven Sr and two Ge atoms. The Ge–Ge bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbGe2 by Materials Project

TbGe2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Ge atoms to form a mixture of distorted edge and face-sharing TbGe12 cuboctahedra. There are a spread of Tb–Ge bond distances ranging from 3.14–3.56 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.98–3.17 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to six Tb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Tb and three Ge atoms. There are two shorter (2.51 Å) and one longer (2.53 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.88 Å. In the fourth Ge site, Ge is bonded in a distorted body-centered cubic geometry to four equivalent Tb and four equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Tb and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ge5 by Materials Project

Er2Ge5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.92–3.19 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.95–3.26 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.82 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Er and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Er and five equivalent Ge atoms. There are one shorter (2.51 Å) and four longer (2.82 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Er and five equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to six Er and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb7In(NiGe3)4 by Materials Project

Yb7In(NiGe3)4 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 11-coordinate geometry to two equivalent Ni, two equivalent In, and seven Ge atoms. Both Yb–Ni bond lengths are 3.06 Å. Both Yb–In bond lengths are 3.36 Å. There are a spread of Yb–Ge bond distances ranging from 2.98–3.12 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Ni and twelve Ge atoms. All Yb–Ni bond lengths are 3.13 Å. There are eight shorter (2.98 Å) and four longer (3.19 Å) Yb–Ge bond lengths. In the third Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Yb–Ni bond lengths are 3.36 Å. There are a spread of Yb–Ge bond distances ranging from 3.06–3.31 Å. Ni is bonded in a 10-coordinate geometry to five Yb and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.39–2.45 Å. In is bonded to eight equivalent Yb and four equivalent Ge atoms to form face-sharing InYb8Ge4 cuboctahedra. All In–Ge bond lengths are 3.00 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, one Ni, one In, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to five Yb, two equivalent Ni, and three Ge atoms. Both Ge–Ge bond lengths are 2.99 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to four Yb, two equivalent Ni, and four Ge atoms. Both Ge–Ge bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Nd4Ge4O17 by Materials Project

K2Nd4Ge4O17 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–3.20 Å. In the second K site, K is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.65–3.15 Å. There are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.76 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.77 Å. In the third Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.73 Å. In the fourth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.73 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the second Ge site, Ge is bonded to four O atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the third Ge site, Ge is bonded to four O atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.86 Å. In the fourth Ge site, Ge is bonded to four O atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.86 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Nd and one Ge atom. In the second O site, O is bonded in a 4-coordinate geometry to one K, two Nd, and one Ge atom. In the third O site, O is bonded in a 4-coordinate geometry to three Nd and one Ge atom. In the fourth O site, O is bonded to one K, two Nd, and one O atom to form distorted corner-sharing OKNd2O trigonal pyramids. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to two Nd and one Ge atom. In the sixth O site, O is bonded to two K and two Nd atoms to form distorted OK2Nd2 tetrahedra that share corners with two equivalent OKNd2O trigonal pyramids and an edgeedge with one OK2Nd2 tetrahedra. In the seventh O site, O is bonded in a 4-coordinate geometry to one K, two Nd, and one O atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Nd and one Ge atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Nd and one Ge atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two K, two Nd, and one Ge atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two K, two Nd, and one Ge atom. In the twelfth O site, O is bonded to two K and two Nd atoms to form distorted OK2Nd2 tetrahedra that share corners with two equivalent OKNd2O trigonal pyramids and an edgeedge with one OK2Nd2 tetrahedra. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one K, two Nd, and one Ge atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Nd and one Ge atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Nd, and two Ge atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one K and two Ge atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Nd, and two Ge 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 Re4Ge7 by Materials Project

Re4Ge7 is Magnesium tetraboride-like structured and crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are five inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Re–Ge bond distances ranging from 2.51–3.04 Å. In the second Re site, Re is bonded in a 8-coordinate geometry to eight Ge atoms. All Re–Ge bond lengths are 2.63 Å. In the third Re site, Re is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Re–Ge bond distances ranging from 2.54–2.79 Å. In the fourth Re site, Re is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Re–Ge bond distances ranging from 2.58–2.70 Å. In the fifth Re site, Re is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Re–Ge bond distances ranging from 2.51–2.85 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to five Re and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.67–2.85 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Re and five Ge atoms. There are one shorter (2.80 Å) and two longer (2.98 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four Re atoms. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to five Re and two Ge atoms.

36 MATERIALS SCIENCE↗