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DOE OSTI2020

Materials Data on Ba4Zn2CuGe20 by Materials Project

Ba4CuZn2Ge20 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.45–3.69 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.60–3.67 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.61–3.66 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.60–3.66 Å. Cu is bonded in a tetrahedral geometry to four Ge atoms. All Cu–Ge bond lengths are 2.44 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a tetrahedral geometry to four Ge atoms. All Zn–Ge bond lengths are 2.51 Å. In the second Zn site, Zn is bonded in a tetrahedral geometry to four Ge atoms. All Zn–Ge bond lengths are 2.52 Å. There are twelve inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.55 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.53–2.55 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Cu, and two Ge atoms. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.53 Å. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Cu, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.53 Å. In the seventh Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.53 Å. In the eighth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å. In the ninth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Cu, and two equivalent Ge atoms. In the tenth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two equivalent Ge atoms. In the eleventh Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.51 Å. In the twelfth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Ge13Pt4 by Materials Project

Sm3Pt4Ge13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.18–3.25 Å. There are a spread of Sm–Ge bond distances ranging from 3.07–3.53 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.22–3.29 Å. There are a spread of Sm–Ge bond distances ranging from 3.05–3.55 Å. In the third Sm site, Sm is bonded in a 1-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.23–3.27 Å. There are a spread of Sm–Ge bond distances ranging from 3.01–3.57 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Sm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.60 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Sm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.55–2.63 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to three Sm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.61 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to three Sm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.63 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.80–2.95 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two equivalent Pt, and two Ge atoms. There are one shorter (2.55 Å) and one longer (2.70 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to three Sm, two Pt, and three Ge atoms. There are one shorter (2.68 Å) and one longer (2.79 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.78 Å. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Sm, two equivalent Pt, and two Ge atoms. There are one shorter (2.77 Å) and one longer (2.79 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Sm, two Pt, and two Ge atoms. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to three Sm, two Pt, and three Ge atoms. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.71 Å. In the ninth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.76 Å. In the tenth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. In the eleventh Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.73 Å. In the twelfth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. In the thirteenth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Ge13Pt4 by Materials Project

Pr3Pt4Ge13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.22–3.29 Å. There are a spread of Pr–Ge bond distances ranging from 3.11–3.56 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.26–3.29 Å. There are a spread of Pr–Ge bond distances ranging from 3.12–3.56 Å. In the third Pr site, Pr is bonded in a 7-coordinate geometry to four Pt and twelve Ge atoms. There are two shorter (3.26 Å) and two longer (3.28 Å) Pr–Pt bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.08–3.59 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Pr and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.58–2.60 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Pr and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.65 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to three Pr and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.63 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to three Pr and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.57–2.65 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.82–2.92 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two equivalent Pt, and two Ge atoms. There are one shorter (2.57 Å) and one longer (2.73 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and three Ge atoms. There are one shorter (2.73 Å) and one longer (2.89 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–2.89 Å. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two equivalent Pt, and two Ge atoms. There are one shorter (2.82 Å) and one longer (2.87 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to three Pr, two Pt, and three Ge atoms. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.76 Å. In the ninth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.86 Å. In the tenth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms. In the eleventh Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.74 Å. In the twelfth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms. In the thirteenth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Ge13Pt4 by Materials Project

Tm3Pt4Ge13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Tm–Pt bond distances ranging from 3.13–3.21 Å. There are a spread of Tm–Ge bond distances ranging from 3.02–3.54 Å. In the second Tm site, Tm is bonded in a 1-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Tm–Pt bond distances ranging from 3.19–3.28 Å. There are a spread of Tm–Ge bond distances ranging from 2.96–3.53 Å. In the third Tm site, Tm is bonded in a 6-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Tm–Pt bond distances ranging from 3.20–3.26 Å. There are a spread of Tm–Ge bond distances ranging from 2.97–3.54 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Tm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.59 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Tm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.61 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to three Tm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.60 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to three Tm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.55–2.60 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.77–2.94 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two equivalent Pt, and two Ge atoms. There are one shorter (2.53 Å) and one longer (2.66 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to three Tm, two Pt, and three Ge atoms. There are one shorter (2.64 Å) and one longer (2.75 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a distorted pentagonal planar geometry to five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.72 Å. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two equivalent Pt, and two Ge atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Tm, two Pt, and two Ge atoms. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to three Tm, two Pt, and three Ge atoms. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.65 Å. In the ninth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.68 Å. In the tenth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. In the eleventh Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.67 Å. In the twelfth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. In the thirteenth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ge13Pt4 by Materials Project

Y3Pt4Ge13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to four Pt and twelve Ge atoms. There are one shorter (3.16 Å) and three longer (3.22 Å) Y–Pt bond lengths. There are a spread of Y–Ge bond distances ranging from 3.06–3.52 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.21–3.29 Å. There are a spread of Y–Ge bond distances ranging from 3.05–3.55 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.21–3.25 Å. There are a spread of Y–Ge bond distances ranging from 3.01–3.59 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Y and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.60 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Y and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.62 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to three Y and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.61 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to three Y and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.55–2.63 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.77–2.86 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two equivalent Pt, and two Ge atoms. There are one shorter (2.55 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and three Ge atoms. There are one shorter (2.68 Å) and one longer (2.80 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.77 Å. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two equivalent Pt, and two Ge atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Y, two Pt, and two Ge atoms. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to three Y, two Pt, and three Ge atoms. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.71 Å. In the ninth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.72 Å. In the tenth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and two Ge atoms. In the eleventh Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.68 Å. In the twelfth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and two Ge atoms. In the thirteenth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Ge7Au15 by Materials Project

Ca6Au15Ge7 is beta Plutonium-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to eleven Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.15–3.72 Å. There are a spread of Ca–Ge bond distances ranging from 3.19–3.36 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to nine Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.13–3.41 Å. There are a spread of Ca–Ge bond distances ranging from 3.15–3.37 Å. In the third Ca site, Ca is bonded in a 11-coordinate geometry to eleven Au and three Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.12–3.49 Å. There are two shorter (3.21 Å) and one longer (3.40 Å) Ca–Ge bond lengths. In the fourth Ca site, Ca is bonded in a 4-coordinate geometry to nine Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.17–3.36 Å. There are a spread of Ca–Ge bond distances ranging from 3.19–3.41 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to ten Au and two Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.09–3.68 Å. There are one shorter (3.16 Å) and one longer (3.17 Å) Ca–Ge bond lengths. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eleven Au and one Ge atom. There are a spread of Ca–Au bond distances ranging from 3.09–3.71 Å. The Ca–Ge bond length is 3.15 Å. There are fifteen inequivalent Au sites. In the first Au site, Au is bonded in a 2-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are three shorter (2.94 Å) and one longer (2.99 Å) Au–Au bond lengths. Both Au–Ge bond lengths are 2.58 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are a spread of Au–Au bond distances ranging from 2.91–2.96 Å. Both Au–Ge bond lengths are 2.60 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are a spread of Au–Au bond distances ranging from 2.91–2.98 Å. Both Au–Ge bond lengths are 2.58 Å. In the fourth Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are a spread of Au–Au bond distances ranging from 2.94–3.01 Å. Both Au–Ge bond lengths are 2.57 Å. In the fifth Au site, Au is bonded in a 1-coordinate geometry to four Ca, two Au, and three Ge atoms. The Au–Au bond length is 2.78 Å. There are one shorter (2.56 Å) and two longer (2.80 Å) Au–Ge bond lengths. In the sixth Au site, Au is bonded in a 1-coordinate geometry to five Ca, two Au, and three Ge atoms. The Au–Au bond length is 2.81 Å. There are one shorter (2.54 Å) and two longer (2.80 Å) Au–Ge bond lengths. In the seventh Au site, Au is bonded in a 3-coordinate geometry to four Ca, two Au, and three Ge atoms. The Au–Au bond length is 2.81 Å. There are one shorter (2.54 Å) and two longer (2.75 Å) Au–Ge bond lengths. In the eighth Au site, Au is bonded in a 1-coordinate geometry to four Ca, two Au, and one Ge atom. The Au–Au bond length is 2.86 Å. The Au–Ge bond length is 2.53 Å. In the ninth Au site, Au is bonded in a 1-coordinate geometry to four Ca, seven Au, and one Ge atom. There are a spread of Au–Au bond distances ranging from 2.82–3.02 Å. The Au–Ge bond length is 2.68 Å. In the tenth Au site, Au is bonded in a distorted linear geometry to four Ca, six Au, and two Ge atoms. There are two shorter (2.97 Å) and two longer (3.02 Å) Au–Au bond lengths. There are one shorter (2.68 Å) and one longer (2.69 Å) Au–Ge bond lengths. In the eleventh Au site, Au is bonded in a 12-coordinate geometry to four Ca, five Au, and three Ge atoms. There are one shorter (2.74 Å) and two longer (2.87 Å) Au–Ge bond lengths. In the twelfth Au site, Au is bonded in a 12-coordinate geometry to four Ca, five Au, and three Ge atoms. There are one shorter (2.81 Å) and two longer (2.86 Å) Au–Ge bond lengths. In the thirteenth Au site, Au is bonded in a 12-coordinate geometry to four Ca, five Au, and three Ge atoms. There are one shorter (2.76 Å) and two longer (2.89 Å) Au–Ge bond lengths. In the fourteenth Au site, Au is bonded to four Ca, seven Au, and one Ge atom to form distorted face-sharing AuCa4GeAu7 cuboctahedra. Both Au–Au bond lengths are 2.93 Å. The Au–Ge bond length is 2.81 Å. In the fifteenth Au site, Au is bonded in a 1-coordinate geometry to four Ca, three Au, and one Ge atom. The Au–Ge bond length is 2.61 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to three Ca and five Au atoms. In the second Ge site, Ge is bonded in a 3-coordinate geometry to three Ca, four Au, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the third Ge site, Ge is bonded in a 3-coordinate geometry to three Ca, four Au, and one Ge atom. The Ge–Ge bond length is 2.70 Å. In the fourth Ge site, Ge is bonded in a 3-coordinate geometry to three Ca, four Au, and one Ge atom. The Ge–Ge bond length is 2.65 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to three Ca, five Au, and one Ge atom. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to three Ca, five Au, and one Ge atom. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to three Ca, five Au, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na26(Ge3Au8)5 by Materials Project

Na26(Au8Ge3)5 is alpha-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are eleven 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 3.06–3.56 Å. There are a spread of Na–Au bond distances ranging from 3.10–3.36 Å. There are a spread of Na–Ge bond distances ranging from 3.27–3.35 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to two Na, nine Au, and three Ge atoms. The Na–Na bond length is 3.46 Å. There are a spread of Na–Au bond distances ranging from 3.09–3.38 Å. There are a spread of Na–Ge bond distances ranging from 3.27–3.38 Å. In the third Na site, Na is bonded in a 10-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 3.10–3.21 Å. There are a spread of Na–Ge bond distances ranging from 3.19–3.27 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to nine Au and four Ge atoms. There are a spread of Na–Au bond distances ranging from 3.08–3.27 Å. There are two shorter (3.11 Å) and two longer (3.27 Å) Na–Ge bond lengths. In the fifth Na site, Na is bonded in a 11-coordinate geometry to two equivalent Na, eight Au, and five Ge atoms. Both Na–Na bond lengths are 3.16 Å. There are four shorter (3.10 Å) and four longer (3.17 Å) Na–Au bond lengths. There are a spread of Na–Ge bond distances ranging from 3.10–3.18 Å. In the sixth Na site, Na is bonded in a 11-coordinate geometry to two Na, ten Au, and three Ge atoms. Both Na–Na bond lengths are 3.00 Å. There are a spread of Na–Au bond distances ranging from 3.10–3.33 Å. There are one shorter (3.18 Å) and two longer (3.41 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 3.31 Å. There are a spread of Na–Au bond distances ranging from 3.13–3.53 Å. There are one shorter (3.26 Å) and two longer (3.35 Å) Na–Ge bond lengths. In the eighth Na site, Na is bonded in a 5-coordinate geometry to one Na, nine Au, and two equivalent Ge atoms. There are a spread of Na–Au bond distances ranging from 3.13–3.50 Å. Both Na–Ge bond lengths are 3.41 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to four Na, eight Au, and four Ge atoms. The Na–Na bond length is 3.49 Å. There are a spread of Na–Au bond distances ranging from 3.10–3.49 Å. There are a spread of Na–Ge bond distances ranging from 3.25–3.58 Å. In the tenth Na site, Na is bonded in a 5-coordinate geometry to one Na, seven Au, and three Ge atoms. There are a spread of Na–Au bond distances ranging from 3.08–3.28 Å. There are one shorter (3.27 Å) and two longer (3.37 Å) Na–Ge bond lengths. In the eleventh Na site, Na is bonded in a 7-coordinate geometry to seven Au and three Ge atoms. There are a spread of Na–Au bond distances ranging from 3.09–3.25 Å. There are one shorter (3.36 Å) and two longer (3.37 Å) Na–Ge bond lengths. There are fourteen 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 2.87 Å. The Au–Ge bond length is 2.55 Å. In the second 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 2.88 Å. The Au–Ge bond length is 2.56 Å. In the third 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 2.88 Å. The Au–Ge bond length is 2.53 Å. 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 2.90 Å. The Au–Ge bond length is 2.55 Å. In the fifth 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 2.92 Å. The Au–Ge bond length is 2.55 Å. In the sixth Au site, Au is bonded to twelve Au atoms to form AuAu12 cuboctahedra that share corners with two equivalent GeNa6Au6 cuboctahedra. In the seventh Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three Ge atoms. There are one shorter (2.82 Å) and two longer (2.89 Å) Au–Au bond lengths. There are a spread of Au–Ge bond distances ranging from 2.61–2.96 Å. In the eighth 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 2.82–3.09 Å. There are one shorter (2.59 Å) and one longer (2.82 Å) Au–Ge bond lengths. In the ninth Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three Ge atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Au–Au bond lengths. There are a spread of Au–Ge bond distances ranging from 2.59–2.90 Å. In the tenth Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three Ge atoms. There are one shorter (2.91 Å) and one longer (2.95 Å) Au–Au bond lengths. There are a spread of Au–Ge bond distances ranging from 2.60–2.88 Å. In the eleventh Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Ge atoms. There are one shorter (2.90 Å) and one longer (3.02 Å) Au–Au bond lengths. There are one shorter (2.55 Å) and one longer (2.68 Å) Au–Ge bond lengths. In the twelfth 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 3.08 Å. There are one shorter (2.56 Å) and one longer (2.64 Å) Au–Ge bond lengths. In the thirteenth Au site, Au is bonded in a 3-coordinate geometry to seven Na, five Au, and two Ge atoms. The Au–Au bond length is 2.75 Å. There are one shorter (3.16 Å) and one longer (3.21 Å) Au–Ge bond lengths. In the fourteenth Au site, Au is bonded in a 1-coordinate geometry to seven Na, four equivalent Au, and one Ge atom. The Au–Ge bond length is 2.49 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 11-coordinate geometry to six Na and five Au atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to five Na and five Au atoms. In the third Ge site, Ge is bonded in a 11-coordinate geometry to six 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. In the fifth Ge site, Ge is bonded to six Na and six Au atoms to form distorted GeNa6Au6 cuboctahedra that share a cornercorner with one AuAu12 cuboctahedra and an edgeedge with one GeNa6Au6 cuboctahedra. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to seven Na and five Au atoms. In the seventh Ge site, Ge is bonded in a 12-coordinate geometry to three Na, four Au, and one Ge atom. The Ge–Ge bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K14ZnGe16 by Materials Project

K14ZnGe16 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of K–Ge bond distances ranging from 3.40–3.73 Å. In the second K site, K is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of K–Ge bond distances ranging from 3.47–3.79 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of K–Ge bond distances ranging from 3.39–3.67 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to one Zn and seven Ge atoms. The K–Zn bond length is 3.39 Å. There are a spread of K–Ge bond distances ranging from 3.36–3.84 Å. In the fifth K site, K is bonded in a 2-coordinate geometry to six Ge atoms. There are a spread of K–Ge bond distances ranging from 3.36–3.99 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of K–Ge bond distances ranging from 3.39–3.85 Å. In the seventh K site, K is bonded in a 2-coordinate geometry to five Ge atoms. There are a spread of K–Ge bond distances ranging from 3.40–3.63 Å. In the eighth K site, K is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of K–Ge bond distances ranging from 3.42–3.78 Å. Zn is bonded in a 7-coordinate geometry to two equivalent K and five Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.61–2.69 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five K, one Zn, and three Ge atoms. There are one shorter (2.51 Å) and two longer (2.69 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five K, one Zn, and three Ge atoms. There are one shorter (2.56 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to five K and three Ge atoms. All Ge–Ge bond lengths are 2.59 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to five K, one Zn, and three Ge atoms. There are two shorter (2.59 Å) and one longer (2.77 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six K, one Zn, and three Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to five K and three Ge atoms. The Ge–Ge bond length is 2.63 Å. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to six K and three Ge atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 10-coordinate geometry to seven K and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the ninth Ge site, Ge is bonded in a 9-coordinate geometry to six K and three Ge atoms. In the tenth Ge site, Ge is bonded in a 9-coordinate geometry to six K and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb14ZnGe16 by Materials Project

Rb14ZnGe16 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are eight inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.52–3.91 Å. In the second Rb site, Rb is bonded in a 3-coordinate geometry to six Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.59–3.97 Å. In the third Rb site, Rb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.54–3.81 Å. In the fourth Rb site, Rb is bonded in a 2-coordinate geometry to one Zn and seven Ge atoms. The Rb–Zn bond length is 3.52 Å. There are a spread of Rb–Ge bond distances ranging from 3.52–3.91 Å. In the fifth Rb site, Rb is bonded in a 2-coordinate geometry to five Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.47–4.06 Å. In the sixth Rb site, Rb is bonded in a 4-coordinate geometry to seven Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.52–4.05 Å. In the seventh Rb site, Rb is bonded in a 2-coordinate geometry to five Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.58–3.78 Å. In the eighth Rb site, Rb is bonded in a 4-coordinate geometry to seven Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.54–3.95 Å. Zn is bonded in a 7-coordinate geometry to two equivalent Rb and five Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.61–2.70 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Rb, one Zn, and three Ge atoms. There are one shorter (2.53 Å) and two longer (2.69 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Rb, one Zn, and three Ge atoms. There are one shorter (2.56 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to five Rb and three Ge atoms. There are two shorter (2.59 Å) and one longer (2.60 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to five Rb, one Zn, and three Ge atoms. There are two shorter (2.59 Å) and one longer (2.75 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Rb, one Zn, and three Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to four Rb and three Ge atoms. The Ge–Ge bond length is 2.63 Å. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to six Rb and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 10-coordinate geometry to seven Rb and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the ninth Ge site, Ge is bonded in a 9-coordinate geometry to six Rb and three Ge atoms. In the tenth Ge site, Ge is bonded in a 9-coordinate geometry to six Rb and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy11Ge18 by Materials Project

Dy11Ge18 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.92–3.48 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.96–3.43 Å. In the third Dy site, Dy is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.95–3.44 Å. In the fourth Dy site, Dy is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.95–3.43 Å. In the fifth Dy site, Dy is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 3.00–3.24 Å. In the sixth 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 2.95–3.40 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to six Dy and two equivalent Ge atoms. There are one shorter (2.58 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–2.64 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Dy and two Ge atoms. The Ge–Ge bond length is 2.64 Å. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to six Dy and two Ge atoms. The Ge–Ge bond length is 2.58 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to six Dy and two Ge atoms. The Ge–Ge bond length is 2.60 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to six Dy and two Ge atoms. The Ge–Ge bond length is 2.63 Å. In the eighth Ge site, Ge is bonded in a 4-coordinate geometry to six Dy and two Ge atoms. The Ge–Ge bond length is 2.63 Å. In the ninth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ge9O22 by Materials Project

Ba3Ge9O22 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.19 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.86–2.93 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.18 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ge–O bond distances ranging from 1.77–1.84 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ge–O bond distances ranging from 1.77–1.84 Å. In the sixth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the seventh Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.90–1.94 Å. In the eighth Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.90–1.96 Å. In the ninth Ge site, Ge is bonded to five O atoms to form corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.84–1.88 Å. In the tenth Ge site, Ge is bonded to five O atoms to form distorted corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.83–1.87 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Ge atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Ge atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Ba and two Ge atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one Ge atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-fourth O site, O is bonded in a single-bond geometry to one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc9Ni5Ge8 by Materials Project

Sc9Ni5Ge8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to three Ni and five Ge atoms. There are a spread of Sc–Ni bond distances ranging from 3.04–3.32 Å. There are a spread of Sc–Ge bond distances ranging from 2.70–2.87 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to six Ni and six Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.89–2.97 Å. There are two shorter (2.78 Å) and four longer (2.88 Å) Sc–Ge bond lengths. In the third Sc site, Sc is bonded in a 5-coordinate geometry to three Ni and five Ge atoms. There are a spread of Sc–Ni bond distances ranging from 3.08–3.29 Å. There are a spread of Sc–Ge bond distances ranging from 2.70–2.86 Å. In the fourth Sc site, Sc is bonded in a 10-coordinate geometry to four Ni and six Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.96–3.12 Å. There are a spread of Sc–Ge bond distances ranging from 2.81–2.95 Å. In the fifth Sc site, Sc is bonded in a 5-coordinate geometry to three Ni and five Ge atoms. There are a spread of Sc–Ni bond distances ranging from 3.05–3.29 Å. There are a spread of Sc–Ge bond distances ranging from 2.70–2.86 Å. In the sixth Sc site, Sc is bonded in a 5-coordinate geometry to three Ni and five Ge atoms. There are a spread of Sc–Ni bond distances ranging from 3.07–3.28 Å. There are a spread of Sc–Ge bond distances ranging from 2.70–2.86 Å. In the seventh Sc site, Sc is bonded in a 10-coordinate geometry to four Ni and six Ge atoms. There are a spread of Sc–Ni bond distances ranging from 3.00–3.13 Å. There are a spread of Sc–Ge bond distances ranging from 2.82–2.94 Å. In the eighth Sc site, Sc is bonded in a 12-coordinate geometry to six Ni and six Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.89–2.96 Å. There are a spread of Sc–Ge bond distances ranging from 2.77–2.88 Å. In the ninth Sc site, Sc is bonded in a rectangular see-saw-like geometry to four Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.81–2.84 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to six Sc and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.32–2.46 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Sc and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.32–2.46 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to six Sc and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.32–2.46 Å. In the fourth Ni site, Ni is bonded to eight Sc and four Ge atoms to form distorted face-sharing NiSc8Ge4 cuboctahedra. There are three shorter (2.59 Å) and one longer (2.61 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to six Sc and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.32–2.46 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Sc, three Ni, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Sc and two equivalent Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Sc and two Ni atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Sc, three Ni, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to seven Sc and two equivalent Ni atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to five Sc, three Ni, and one Ge atom. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to seven Sc and two Ni atoms. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to five Sc, three Ni, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmNi3Ge2 by Materials Project

TmNi3Ge2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are six inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to eleven Ni and six Ge atoms. There are a spread of Tm–Ni bond distances ranging from 3.05–3.31 Å. There are a spread of Tm–Ge bond distances ranging from 2.88–3.05 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to eleven Ni and six Ge atoms. There are a spread of Tm–Ni bond distances ranging from 3.08–3.30 Å. There are a spread of Tm–Ge bond distances ranging from 2.89–3.02 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to nine Ni and six equivalent Ge atoms. There are six shorter (3.07 Å) and three longer (3.26 Å) Tm–Ni bond lengths. All Tm–Ge bond lengths are 2.97 Å. In the fourth Tm site, Tm is bonded in a 12-coordinate geometry to ten Ni and six Ge atoms. There are a spread of Tm–Ni bond distances ranging from 2.99–3.31 Å. There are a spread of Tm–Ge bond distances ranging from 2.93–3.00 Å. In the fifth Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni and six Ge atoms. There are six shorter (3.18 Å) and six longer (3.22 Å) Tm–Ni bond lengths. There are three shorter (3.09 Å) and three longer (3.11 Å) Tm–Ge bond lengths. In the sixth Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni and six equivalent Ge atoms. There are a spread of Tm–Ni bond distances ranging from 3.07–3.40 Å. All Tm–Ge bond lengths are 2.97 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded to four Tm, four Ni, and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing NiTm4Ni4Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.60 Å. There are two shorter (2.44 Å) and two longer (2.46 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Tm, five Ni, and four Ge atoms. There are one shorter (2.59 Å) and four longer (2.75 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.36–2.43 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to four Tm, three Ni, and four Ge atoms. Both Ni–Ni bond lengths are 2.81 Å. There are a spread of Ni–Ge bond distances ranging from 2.36–2.45 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three Tm, three Ni, and four Ge atoms. There are one shorter (2.55 Å) and two longer (2.77 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.31–2.40 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to four Tm, four Ni, and four Ge atoms. There are one shorter (2.64 Å) and two longer (2.67 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.37–2.49 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to four Tm, four Ni, and four Ge atoms. There are two shorter (2.61 Å) and one longer (2.63 Å) Ni–Ni bond lengths. 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 three Tm, five Ni, and four Ge atoms. Both Ni–Ni bond lengths are 2.70 Å. There are two shorter (2.37 Å) and two longer (2.47 Å) Ni–Ge bond lengths. In the eighth Ni site, Ni is bonded to four Tm, four Ni, and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing NiTm4Ni4Ge4 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.47 Å) Ni–Ge bond lengths. In the ninth Ni site, Ni is bonded in a 4-coordinate geometry to five Tm, one Ni, and four Ge atoms. The Ni–Ni bond length is 2.56 Å. There are a spread of Ni–Ge bond distances ranging from 2.36–2.45 Å. In the tenth Ni site, Ni is bonded in a 12-coordinate geometry to three Tm, five Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.34–2.45 Å. In the eleventh Ni site, Ni is bonded in a 12-coordinate geometry to three Tm, five Ni, and four Ge atoms. The Ni–Ni bond length is 2.55 Å. There are two shorter (2.39 Å) and two longer (2.46 Å) Ni–Ge bond lengths. In the twelfth Ni site, Ni is bonded in a 4-coordinate geometry to three Tm, five Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.31–2.40 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Tm and five Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ni atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six Ni atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ni atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six Ni atoms. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six Ni atoms. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to four Tm and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3SiGe2 by Materials Project

Co3Ge2Si crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Co sites. In the first Co site, Co is bonded in a 7-coordinate geometry to four Ge and three Si atoms. There are a spread of Co–Ge bond distances ranging from 2.36–2.55 Å. There are a spread of Co–Si bond distances ranging from 2.31–2.60 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to six Ge and one Si atom. There are a spread of Co–Ge bond distances ranging from 2.37–2.59 Å. The Co–Si bond length is 2.32 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to six Ge and one Si atom. There are a spread of Co–Ge bond distances ranging from 2.37–2.60 Å. The Co–Si bond length is 2.32 Å. In the fourth Co site, Co is bonded in a 7-coordinate geometry to four Ge and three Si atoms. There are a spread of Co–Ge bond distances ranging from 2.36–2.58 Å. There are two shorter (2.32 Å) and one longer (2.62 Å) Co–Si bond lengths. In the fifth Co site, Co is bonded in a 7-coordinate geometry to five Ge and two equivalent Si atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.55 Å. There are one shorter (2.35 Å) and one longer (2.56 Å) Co–Si bond lengths. In the sixth Co site, Co is bonded in a 7-coordinate geometry to five Ge and two equivalent Si atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.55 Å. There are one shorter (2.35 Å) and one longer (2.56 Å) Co–Si bond lengths. In the seventh Co site, Co is bonded in a 7-coordinate geometry to three Ge and four Si atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.52 Å. There are a spread of Co–Si bond distances ranging from 2.36–2.56 Å. In the eighth Co site, Co is bonded in a 7-coordinate geometry to five Ge and two Si atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.56 Å. There are one shorter (2.34 Å) and one longer (2.57 Å) Co–Si bond lengths. In the ninth Co site, Co is bonded in a 7-coordinate geometry to five Ge and two Si atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.55 Å. There are one shorter (2.36 Å) and one longer (2.57 Å) Co–Si bond lengths. In the tenth Co site, Co is bonded in a 7-coordinate geometry to four Ge and three Si atoms. There are a spread of Co–Ge bond distances ranging from 2.40–2.54 Å. There are a spread of Co–Si bond distances ranging from 2.35–2.55 Å. In the eleventh Co site, Co is bonded in a 7-coordinate geometry to four Ge and three Si atoms. There are a spread of Co–Ge bond distances ranging from 2.37–2.54 Å. There are a spread of Co–Si bond distances ranging from 2.35–2.57 Å. In the twelfth Co site, Co is bonded in a 7-coordinate geometry to five Ge and two equivalent Si atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.56 Å. There are one shorter (2.35 Å) and one longer (2.56 Å) Co–Si bond lengths. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to seven Co and two equivalent Si atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Ge–Si bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to seven Co and two equivalent Si atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Ge–Si bond lengths. In the third Ge site, Ge is bonded in a 7-coordinate geometry to seven Co and three Si atoms. There are a spread of Ge–Si bond distances ranging from 2.79–2.86 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to seven Co and three Si atoms. There are one shorter (2.83 Å) and two longer (2.85 Å) Ge–Si bond lengths. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to seven Co and two equivalent Si atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Ge–Si bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to seven Co and four Si atoms. There are a spread of Ge–Si bond distances ranging from 2.80–2.87 Å. In the seventh Ge site, Ge is bonded in a 7-coordinate geometry to seven Co and two Si atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Ge–Si bond lengths. In the eighth Ge site, Ge is bonded in a 7-coordinate geometry to seven Co and two Si atoms. There are one shorter (2.83 Å) and one longer (2.85 Å) Ge–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to seven Co, four Ge, and two equivalent Si atoms. Both Si–Si bond lengths are 2.80 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to seven Co and six Ge atoms. In the third Si site, Si is bonded in a 7-coordinate geometry to seven Co and six Ge atoms. In the fourth Si site, Si is bonded in a 5-coordinate geometry to seven Co, four Ge, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm7Mg3Ge8 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7Mg3Ge8 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb7Mg3Ge8 by Materials Project

Mg3Tb7Ge8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.79–3.10 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.73–3.15 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.80–3.09 Å. There are seven inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.99–3.32 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.97–3.35 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.98–3.32 Å. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.99–3.35 Å. In the fifth Tb site, Tb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.87–3.08 Å. In the sixth Tb site, Tb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.88–3.06 Å. In the seventh Tb site, Tb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.85–3.06 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Tb, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Tb, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to three Mg, five Tb, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Tb, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to three Mg, four Tb, and one Ge atom. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Tb, and one Ge atom. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Tb, and one Ge atom. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Tb, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3AlGe5 by Materials Project

Hf3AlGe5 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.78–3.20 Å. In the second Hf site, Hf is bonded in a 10-coordinate geometry to two equivalent Al and eight Ge atoms. Both Hf–Al bond lengths are 2.92 Å. There are a spread of Hf–Ge bond distances ranging from 2.75–3.12 Å. In the third Hf site, Hf is bonded in a 10-coordinate geometry to two equivalent Al and eight Ge atoms. Both Hf–Al bond lengths are 2.93 Å. There are a spread of Hf–Ge bond distances ranging from 2.74–3.06 Å. In the fourth Hf site, Hf is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.78–3.20 Å. In the fifth Hf site, Hf is bonded in a 10-coordinate geometry to two equivalent Al and eight Ge atoms. Both Hf–Al bond lengths are 2.95 Å. There are a spread of Hf–Ge bond distances ranging from 2.74–3.05 Å. In the sixth Hf site, Hf is bonded in a 10-coordinate geometry to two equivalent Al and eight Ge atoms. Both Hf–Al bond lengths are 2.94 Å. There are a spread of Hf–Ge bond distances ranging from 2.75–3.11 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to four Hf and four equivalent Ge atoms. All Al–Ge bond lengths are 2.69 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to four Hf and four equivalent Ge atoms. All Al–Ge bond lengths are 2.69 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Hf and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.69 Å. In the second Ge site, Ge is bonded to four Hf and four equivalent Al atoms to form a mixture of distorted corner and face-sharing GeHf4Al4 hexagonal bipyramids. In the third Ge site, Ge is bonded to four Hf and four equivalent Al atoms to form a mixture of distorted corner and face-sharing GeHf4Al4 hexagonal bipyramids. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Hf and four equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 4-coordinate geometry to six Hf and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.67 Å. In the sixth Ge site, Ge is bonded in a 4-coordinate geometry to six Hf and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.67 Å. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to six Hf and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å. In the eighth Ge site, Ge is bonded in a 4-coordinate geometry to six Hf and two equivalent Ge atoms. In the ninth Ge site, Ge is bonded in a 4-coordinate geometry to six Hf and two equivalent Ge atoms. In the tenth Ge site, Ge is bonded in a 4-coordinate geometry to six Hf and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗