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DOE OSTI2020

Materials Data on HfFeGe2 by Materials Project

HfFeGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.70–2.96 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.72–2.92 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.39–2.55 Å. In the second Fe site, Fe is bonded to six Ge atoms to form distorted edge-sharing FeGe6 cuboctahedra. There are a spread of Fe–Ge bond distances ranging from 2.46–2.52 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Hf, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Hf and four Fe atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Hf, three Fe, and one Ge atom. The Ge–Ge bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
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Materials Data on ScGe2Os by Materials Project

ScOsGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Os and eight Ge atoms. There are a spread of Sc–Os bond distances ranging from 3.08–3.17 Å. There are a spread of Sc–Ge bond distances ranging from 2.71–3.02 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to six Os and seven Ge atoms. There are a spread of Sc–Os bond distances ranging from 3.14–3.27 Å. There are a spread of Sc–Ge bond distances ranging from 2.84–2.98 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to five Sc, one Os, and six Ge atoms. The Os–Os bond length is 2.86 Å. There are a spread of Os–Ge bond distances ranging from 2.45–2.72 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to four Sc, two equivalent Os, and six Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.54–2.63 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Os atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Os, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Os atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Nd2Ge9 by Materials Project

Nd2Ge9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 9-coordinate geometry to thirteen Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.04–3.50 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to thirteen Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.06–3.38 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to three Nd and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–3.02 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Nd and four Ge atoms. There are one shorter (2.49 Å) and one longer (2.96 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to three equivalent Nd and five Ge atoms. There are two shorter (2.65 Å) and two longer (2.87 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Nd and three Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to two Nd and eight Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFeGe2 by Materials Project

TiFeGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.60–2.88 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.63–2.83 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.35–2.53 Å. In the second Fe site, Fe is bonded to six Ge atoms to form distorted edge-sharing FeGe6 cuboctahedra. There are a spread of Fe–Ge bond distances ranging from 2.41–2.50 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ti, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ti, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Ti and four Fe atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Ti, three Fe, and one Ge atom. The Ge–Ge bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Cd12Ge17(B4O29)2 by Materials Project

Cd12Ge17B8O58 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.34–2.55 Å. In the second Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.71 Å. In the third Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.62 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.56 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent O atoms to form GeO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. All Ge–O bond lengths are 1.77 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 BO4 tetrahedra, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.78 Å) and one longer (1.81 Å) Ge–O bond length. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is one shorter (1.77 Å) and three longer (1.78 Å) Ge–O bond length. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. In the fifth 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 1.89–1.93 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Cd and two B atoms. In the second O site, O is bonded in a distorted single-bond geometry to three Cd and one B atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Cd and two Ge atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Cd and two Ge atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Cd and two Ge atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Cd and two Ge atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two Cd, one B, and one Ge atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ge atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Cd, one B, and one Ge atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent Cd, one B, and one Ge atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Cd and one B atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ge atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and two Ge atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Cd, one B, and one Ge atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Cd and two Ge atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ScReGe2 by Materials Project

ScReGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 8-coordinate geometry to four Re and eight Ge atoms. There are a spread of Sc–Re bond distances ranging from 3.12–3.15 Å. There are a spread of Sc–Ge bond distances ranging from 2.76–3.02 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to six Re and seven Ge atoms. There are a spread of Sc–Re bond distances ranging from 3.15–3.25 Å. There are a spread of Sc–Ge bond distances ranging from 2.83–2.99 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to five Sc, one Re, and six Ge atoms. The Re–Re bond length is 2.70 Å. There are a spread of Re–Ge bond distances ranging from 2.49–2.72 Å. In the second Re site, Re is bonded to four Sc, two equivalent Re, and six Ge atoms to form a mixture of edge and face-sharing ReSc4Re2Ge6 cuboctahedra. There are a spread of Re–Ge bond distances ranging from 2.61–2.67 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Sc, two equivalent Re, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Re, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Re atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Re atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Re, and one Ge atom. The Ge–Ge bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
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Materials Data on ZrMnGe2 by Materials Project

ZrMnGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.79–3.03 Å. In the second Zr site, Zr is bonded to seven Ge atoms to form a mixture of distorted edge and corner-sharing ZrGe7 pentagonal bipyramids. There are a spread of Zr–Ge bond distances ranging from 2.79–2.94 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.46–2.56 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.52–2.58 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to six Zr, two equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Zr, two equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four Mn atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Zr and four Mn atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Zr, three Mn, and one Ge atom. The Ge–Ge bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7Ge6 by Materials Project

Ca7Ge6 is delta Molybdenum Boride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ca–Ge bond distances ranging from 2.99–3.17 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.16–3.50 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.08–3.37 Å. In the fourth Ca site, Ca is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ca–Ge bond distances ranging from 2.96–3.47 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Ca and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ca 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 Ca and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two Ge atoms. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe2 by Materials Project

BaGe2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba is bonded to twelve Ge atoms to form a mixture of edge and face-sharing BaGe12 cuboctahedra. There are four shorter (3.47 Å) and eight longer (3.63 Å) Ba–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are two shorter (3.47 Å) and four longer (3.63 Å) Ge–Ba bond lengths. There are one shorter (2.48 Å) and two longer (2.72 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are one shorter (2.48 Å) and two longer (2.72 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are two shorter (3.47 Å) and four longer (3.63 Å) Ge–Ba bond lengths. There are one shorter (2.48 Å) and two longer (2.72 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three Ge atoms. There are two shorter (3.47 Å) and four longer (3.63 Å) Ge–Ba bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on CsNaGe2 by Materials Project

CsNaGe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to two Na and six Ge atoms. There are one shorter (3.70 Å) and one longer (3.71 Å) Cs–Na bond lengths. There are a spread of Cs–Ge bond distances ranging from 3.78–4.06 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to two Na and seven Ge atoms. There are one shorter (3.67 Å) and one longer (3.76 Å) Cs–Na bond lengths. There are a spread of Cs–Ge bond distances ranging from 3.77–4.14 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 1-coordinate geometry to two Cs and six Ge atoms. There are a spread of Na–Ge bond distances ranging from 2.98–3.37 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to two Cs and seven Ge atoms. There are a spread of Na–Ge bond distances ranging from 3.13–3.35 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four Cs, three Na, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.66 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Cs, three Na, and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 1-coordinate geometry to three Cs, three Na, and three Ge atoms. The Ge–Ge bond length is 2.65 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to three Cs, four Na, and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGe by Materials Project

NaGe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Na–Ge bond distances ranging from 3.01–3.34 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six Ge atoms. There are a spread of Na–Ge bond distances ranging from 3.03–3.51 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Na–Ge bond distances ranging from 2.96–3.32 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to five Ge atoms. There are a spread of Na–Ge bond distances ranging from 2.94–3.47 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Na and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–2.64 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to five Na and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 5-coordinate geometry to five Na and three Ge atoms. The Ge–Ge bond length is 2.58 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Na and three Ge atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Nd4Ge7 by Materials Project

Nd4Ge7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.07–3.29 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.10–3.36 Å. In the third Nd site, Nd is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.08–3.35 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Nd and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four Nd and two Ge atoms. There are one shorter (2.61 Å) and one longer (2.75 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Nd and three Ge atoms. The Ge–Ge bond length is 2.63 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Nd and three Ge atoms. The Ge–Ge bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(NiGe)6 by Materials Project

Sc(NiGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to twelve equivalent Ni and eight Ge atoms to form distorted corner-sharing ScNi12Ge8 hexagonal bipyramids. All Sc–Ni bond lengths are 3.23 Å. There are two shorter (2.68 Å) and six longer (2.94 Å) Sc–Ge bond lengths. In the second Sc site, Sc is bonded to twelve Ni and eight Ge atoms to form a mixture of distorted face and corner-sharing ScNi12Ge8 hexagonal bipyramids. There are four shorter (3.21 Å) and eight longer (3.22 Å) Sc–Ni bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.66–2.95 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two Sc, four Ni, and six Ge atoms. All Ni–Ni bond lengths are 2.55 Å. There are a spread of Ni–Ge bond distances ranging from 2.44–2.66 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Sc, four Ni, and six Ge atoms. Both Ni–Ni bond lengths are 2.55 Å. There are a spread of Ni–Ge bond distances ranging from 2.44–2.65 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Sc and six Ni atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Ni atoms. In the third Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Sc and six equivalent Ni atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.47 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six Ni, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to one Sc and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb7Al5Ge8 by Materials Project

Yb7Al5Ge8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to two equivalent Al and five Ge atoms. Both Yb–Al bond lengths are 3.34 Å. There are a spread of Yb–Ge bond distances ranging from 2.95–3.09 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to three Al and seven Ge atoms. There are one shorter (3.33 Å) and two longer (3.43 Å) Yb–Al bond lengths. There are a spread of Yb–Ge bond distances ranging from 3.04–3.31 Å. In the third Yb site, Yb is bonded in a 11-coordinate geometry to five Al and six Ge atoms. There are a spread of Yb–Al bond distances ranging from 3.14–3.39 Å. There are a spread of Yb–Ge bond distances ranging from 3.01–3.14 Å. In the fourth Yb site, Yb is bonded to six Ge atoms to form distorted YbGe6 octahedra that share corners with two equivalent AlYb3Ge4 tetrahedra and edges with two equivalent YbGe6 octahedra. There are four shorter (2.98 Å) and two longer (3.01 Å) Yb–Ge bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to three Yb and four Ge atoms to form distorted AlYb3Ge4 tetrahedra that share a cornercorner with one AlYb8Ge4 cuboctahedra, a cornercorner with one YbGe6 octahedra, edges with two equivalent AlYb8Ge4 cuboctahedra, and edges with two equivalent AlYb3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–Ge bond distances ranging from 2.56–2.67 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to three Yb and four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.57–2.71 Å. In the third Al site, Al is bonded to eight Yb and four Ge atoms to form distorted AlYb8Ge4 cuboctahedra that share corners with two equivalent AlYb3Ge4 tetrahedra, edges with four equivalent AlYb3Ge4 tetrahedra, and faces with two equivalent AlYb8Ge4 cuboctahedra. There are two shorter (2.84 Å) and two longer (3.01 Å) Al–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four Yb and three Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Yb and four Al atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Yb, one Al, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two Al, and one Ge atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba3Ge4 by Materials Project

Ba3Ge4 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first 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 3.36–3.55 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are six shorter (3.42 Å) and two longer (3.63 Å) Ba–Ge bond lengths. In the third Ba site, Ba is bonded in a 2-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.29–3.65 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 3.44–3.69 Å. In the fifth 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 3.57–3.71 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. There are two shorter (2.63 Å) and one longer (2.92 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. There are two shorter (2.60 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Ba and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to six Ba and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoGeMo by Materials Project

MoCoGe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 7-coordinate geometry to four Mo, seven Co, and five Ge atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–3.06 Å. There are a spread of Mo–Co bond distances ranging from 2.73–2.95 Å. There are a spread of Mo–Ge bond distances ranging from 2.80–2.84 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Co, and seven Ge atoms. The Mo–Mo bond length is 2.87 Å. There are a spread of Mo–Co bond distances ranging from 2.69–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.78–2.89 Å. In the third Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Co, and seven Ge atoms. There are one shorter (2.97 Å) and two longer (3.06 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.69–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.78–2.89 Å. In the fourth Mo site, Mo is bonded in a 7-coordinate geometry to four Mo, seven Co, and five Ge atoms. Both Mo–Mo bond lengths are 3.06 Å. There are a spread of Mo–Co bond distances ranging from 2.73–2.95 Å. There are a spread of Mo–Ge bond distances ranging from 2.80–2.84 Å. In the fifth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Co, and seven Ge atoms. The Mo–Mo bond length is 2.87 Å. There are a spread of Mo–Co bond distances ranging from 2.69–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.78–2.89 Å. In the sixth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Co, and seven Ge atoms. There are a spread of Mo–Co bond distances ranging from 2.69–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.78–2.89 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Mo, two equivalent Co, and four Ge atoms to form distorted CoCo2Ge4Mo6 cuboctahedra that share corners with four equivalent CoCo4Ge2Mo6 cuboctahedra, corners with eight GeCo6Mo6 cuboctahedra, edges with six equivalent CoCo2Ge4Mo6 cuboctahedra, faces with eight CoCo2Ge4Mo6 cuboctahedra, and faces with twelve GeCo6Mo6 cuboctahedra. Both Co–Co bond lengths are 2.47 Å. There are a spread of Co–Ge bond distances ranging from 2.32–2.38 Å. In the second Co site, Co is bonded to six Mo, four Co, and two equivalent Ge atoms to form distorted CoCo4Ge2Mo6 cuboctahedra that share corners with eight CoCo2Ge4Mo6 cuboctahedra, corners with ten GeCo2Ge4Mo6 cuboctahedra, edges with two equivalent CoCo4Ge2Mo6 cuboctahedra, edges with four equivalent GeCo2Ge4Mo6 cuboctahedra, faces with eight GeCo6Mo6 cuboctahedra, and faces with ten CoCo2Ge4Mo6 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.58 Å) Co–Co bond lengths. There are one shorter (2.40 Å) and one longer (2.53 Å) Co–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to six Mo and six Co atoms to form distorted GeCo6Mo6 cuboctahedra that share corners with four equivalent CoCo2Ge4Mo6 cuboctahedra, corners with fourteen GeCo6Mo6 cuboctahedra, edges with six GeCo6Mo6 cuboctahedra, faces with four equivalent GeCo2Ge4Mo6 cuboctahedra, and faces with fourteen CoCo2Ge4Mo6 cuboctahedra. In the second Ge site, Ge is bonded to six Mo, two equivalent Co, and four Ge atoms to form distorted GeCo2Ge4Mo6 cuboctahedra that share corners with eight GeCo6Mo6 cuboctahedra, corners with ten CoCo2Ge4Mo6 cuboctahedra, edges with two equivalent GeCo2Ge4Mo6 cuboctahedra, edges with four equivalent CoCo4Ge2Mo6 cuboctahedra, faces with eight CoCo2Ge4Mo6 cuboctahedra, and faces with ten GeCo6Mo6 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.42–2.54 Å. In the third Ge site, Ge is bonded to six Mo, two equivalent Co, and four equivalent Ge atoms to form distorted GeCo2Ge4Mo6 cuboctahedra that share corners with six GeCo6Mo6 cuboctahedra, corners with twelve CoCo2Ge4Mo6 cuboctahedra, edges with six GeCo6Mo6 cuboctahedra, faces with eight equivalent GeCo2Ge4Mo6 cuboctahedra, and faces with ten CoCo2Ge4Mo6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Nd7Ge10 by Materials Project

Li8Nd7Ge10 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 Nd and four Ge atoms to form distorted LiNd3Ge4 tetrahedra that share corners with five equivalent LiNd3Ge4 tetrahedra, edges with two equivalent NdGe6 octahedra, edges with six LiNd3Ge4 tetrahedra, and faces with four LiNd3Ge4 tetrahedra. There are two shorter (3.14 Å) and one longer (3.19 Å) Li–Nd bond lengths. There are a spread of Li–Ge bond distances ranging from 2.64–2.77 Å. In the second Li site, Li is bonded to three Nd and four Ge atoms to form distorted LiNd3Ge4 tetrahedra that share a cornercorner with one NdGe6 octahedra, corners with four equivalent LiNd3Ge4 tetrahedra, edges with six LiNd3Ge4 tetrahedra, and faces with four LiNd3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (3.15 Å) and one longer (3.17 Å) Li–Nd bond lengths. There are a spread of Li–Ge bond distances ranging from 2.57–2.73 Å. There are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.14 Å) and two longer (3.16 Å) Nd–Ge bond lengths. In the second Nd site, Nd is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.13–3.33 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.20 Å) and two longer (3.21 Å) Nd–Ge bond lengths. In the fourth Nd site, Nd is bonded to six Ge atoms to form NdGe6 octahedra that share corners with four equivalent LiNd3Ge4 tetrahedra, edges with two equivalent NdGe6 octahedra, and edges with eight equivalent LiNd3Ge4 tetrahedra. There are four shorter (3.12 Å) and two longer (3.15 Å) Nd–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 Nd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Li and three Nd atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Nd, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Nd, and two equivalent Ge atoms. There are one shorter (2.51 Å) and one longer (2.53 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Ge7 by Materials Project

Ce4Ge7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to eleven Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.07–3.71 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.08–3.31 Å. In the third Ce site, Ce is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.04–3.27 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Ce and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.69 Å) and one longer (3.00 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Ce and three Ge atoms. The Ge–Ge bond length is 2.52 Å.

36 MATERIALS SCIENCE↗