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DOE OSTI2020

Materials Data on Sm2Ge5Ru3 by Materials Project

Sm2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are a spread of Sm–Ru bond distances ranging from 3.22–3.52 Å. There are a spread of Sm–Ge bond distances ranging from 3.00–3.48 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent Sm and six Ge atoms. There are four shorter (2.53 Å) and two longer (2.61 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent Sm and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.45–2.53 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Sm, three Ru, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.73 Å. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent Sm, three Ru, and four Ge atoms. Both Ge–Ge bond lengths are 2.92 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ru atoms.

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Materials Data on YbGe2Pd by Materials Project

YbPdGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Pd and ten Ge atoms. All Yb–Pd bond lengths are 3.25 Å. There are a spread of Yb–Ge bond distances ranging from 3.28–3.46 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to six equivalent Pd and nine Ge atoms. There are four shorter (3.26 Å) and two longer (3.31 Å) Yb–Pd bond lengths. There are a spread of Yb–Ge bond distances ranging from 3.02–3.50 Å. Pd is bonded in a 10-coordinate geometry to five Yb and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.52–2.70 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to five Yb and two equivalent Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.42 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Yb, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Nb3Ge by Materials Project

Nb3Ge crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 4-coordinate geometry to two equivalent Nb and four Ge atoms. There are one shorter (2.80 Å) and one longer (2.84 Å) Nb–Nb bond lengths. There are a spread of Nb–Ge bond distances ranging from 2.71–2.77 Å. In the second Nb site, Nb is bonded in a 1-coordinate geometry to two equivalent Nb and three Ge atoms. There are one shorter (2.72 Å) and one longer (2.84 Å) Nb–Nb bond lengths. There are one shorter (2.66 Å) and two longer (2.97 Å) Nb–Ge bond lengths. In the third Nb site, Nb is bonded in a 5-coordinate geometry to two equivalent Nb and three Ge atoms. Both Nb–Nb bond lengths are 2.65 Å. There are one shorter (2.87 Å) and two longer (2.90 Å) Nb–Ge bond lengths. In the fourth Nb site, Nb is bonded in a distorted T-shaped geometry to two equivalent Nb and three Ge atoms. Both Nb–Nb bond lengths are 2.95 Å. There are a spread of Nb–Ge bond distances ranging from 2.69–2.78 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five Ge atoms. There are two shorter (2.73 Å) and three longer (2.91 Å) Nb–Ge bond lengths. In the sixth Nb site, Nb is bonded in a 11-coordinate geometry to nine Nb and two equivalent Ge atoms. Both Nb–Ge bond lengths are 3.14 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Nb atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to eleven Nb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to nine Nb atoms.

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Materials Data on Nd4Mg7Ge6 by Materials Project

Mg7Nd4Ge6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with four equivalent NdGe6 octahedra, corners with six MgGe4 tetrahedra, edges with two equivalent NdGe6 octahedra, and edges with four MgGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–58°. There are one shorter (2.69 Å) and three longer (2.88 Å) Mg–Ge bond lengths. In the second Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with two equivalent NdGe6 octahedra, corners with eight MgGe4 tetrahedra, edges with two equivalent NdGe6 octahedra, and edges with two MgGe4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mg–Ge bond distances ranging from 2.75–2.81 Å. In the third Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with three equivalent NdGe6 octahedra, corners with eight MgGe4 tetrahedra, edges with three equivalent NdGe6 octahedra, and edges with two equivalent MgGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–63°. There are a spread of Mg–Ge bond distances ranging from 2.62–2.94 Å. In the fourth Mg site, Mg is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.92 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.11–3.20 Å. In the second Nd site, Nd is bonded to six Ge atoms to form distorted NdGe6 octahedra that share corners with nine MgGe4 tetrahedra, edges with four equivalent NdGe6 octahedra, and edges with seven MgGe4 tetrahedra. There are a spread of Nd–Ge bond distances ranging from 3.09–3.38 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Mg and four Nd atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four Mg and three equivalent Nd atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Mg and four Nd atoms.

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Materials Data on Ca13(Ge11Au25)2 by Materials Project

Ca13(Au25Ge11)2 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight equivalent Au and twelve equivalent Ge atoms. All Ca–Au bond lengths are 3.67 Å. All Ca–Ge bond lengths are 3.68 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve Au and four Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.15–3.32 Å. There are a spread of Ca–Ge bond distances ranging from 3.31–3.35 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to three equivalent Ca, three Au, and three Ge atoms. There are a spread of Au–Au bond distances ranging from 2.92–3.08 Å. There are a spread of Au–Ge bond distances ranging from 2.67–2.89 Å. In the second Au site, Au is bonded in a 4-coordinate geometry to four Ca, three equivalent Au, and four Ge atoms. There are three shorter (2.63 Å) and one longer (2.80 Å) Au–Ge bond lengths. In the third Au site, Au is bonded in a 9-coordinate geometry to two equivalent Ca, four equivalent Au, and two equivalent Ge atoms. All Au–Au bond lengths are 3.01 Å. Both Au–Ge bond lengths are 2.84 Å. In the fourth Au site, Au is bonded in a 12-coordinate geometry to three equivalent Ca, seven Au, and two equivalent Ge atoms. The Au–Au bond length is 2.91 Å. There are one shorter (2.65 Å) and one longer (2.74 Å) Au–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Ca and eight Au atoms. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight Au atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four Ca and five Au atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SmGe2Ir by Materials Project

SmIrGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Sm–Ir bond lengths are 3.22 Å. There are a spread of Sm–Ge bond distances ranging from 3.31–3.44 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to six equivalent Ir and nine Ge atoms. All Sm–Ir bond lengths are 3.28 Å. There are a spread of Sm–Ge bond distances ranging from 2.99–3.50 Å. Ir is bonded in a 10-coordinate geometry to five Sm and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.49–2.65 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to five Sm and two equivalent Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sm, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Sm, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.76 Å.

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Materials Data on La5Er5Ge6 by Materials Project

Er5La5Ge6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Er–Ge bond distances ranging from 3.12–3.23 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.96–3.50 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of La–Ge bond distances ranging from 3.05–3.51 Å. In the second La site, La is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of La–Ge bond distances ranging from 3.03–3.52 Å. In the third La site, La is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of La–Ge bond distances ranging from 3.03–3.49 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Er and four La atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Er and four La atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Er and three La atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Er and five La atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SmGe3Rh5 by Materials Project

SmRh5Ge3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six Rh and six Ge atoms. There are a spread of Sm–Rh bond distances ranging from 3.16–3.25 Å. There are a spread of Sm–Ge bond distances ranging from 3.11–3.18 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are one shorter (2.43 Å) and two longer (2.62 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.61 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.44–2.52 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.48–2.56 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.47–2.55 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms.

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Materials Data on Ti5Nb5Ge6 by Materials Project

Ti5Nb5Ge6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.58–2.84 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.59–2.84 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.59–2.86 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.72–2.75 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.63–2.84 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Ti and five Nb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Ti and five Nb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to three Ti and six Nb atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four equivalent Nb atoms.

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Materials Data on CaGe2Pt by Materials Project

CaPtGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to four equivalent Pt and ten Ge atoms. All Ca–Pt bond lengths are 3.29 Å. There are a spread of Ca–Ge bond distances ranging from 3.30–3.47 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six equivalent Pt and nine Ge atoms. All Ca–Pt bond lengths are 3.28 Å. There are a spread of Ca–Ge bond distances ranging from 3.05–3.51 Å. Pt is bonded in a 10-coordinate geometry to five Ca and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.51–2.68 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to five Ca and two equivalent Pt atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ca, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.44 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Ca, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.66 Å.

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Materials Data on La2Ge4Pd3Pt by Materials Project

La2PtPd3Ge4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to two equivalent Pt, six Pd, and eight Ge atoms. Both La–Pt bond lengths are 3.38 Å. All La–Pd bond lengths are 3.38 Å. All La–Ge bond lengths are 3.39 Å. Pt is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Pt–Ge bond lengths are 2.56 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.56 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.56 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Pt, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four Pd, and one Ge atom.

36 MATERIALS SCIENCE↗
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Materials Data on Nd2MnFe3Ge4 by Materials Project

Nd2MnFe3Ge4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to two equivalent Mn, six Fe, and eight Ge atoms. Both Nd–Mn bond lengths are 3.34 Å. There are four shorter (3.25 Å) and two longer (3.34 Å) Nd–Fe bond lengths. There are four shorter (3.17 Å) and four longer (3.18 Å) Nd–Ge bond lengths. Mn is bonded to four equivalent Nd and four equivalent Ge atoms to form distorted MnNd4Ge4 tetrahedra that share corners with twelve FeNd4Ge4 tetrahedra, edges with two equivalent FeNd4Ge4 tetrahedra, edges with four equivalent MnNd4Ge4 tetrahedra, and faces with four equivalent FeNd4Ge4 tetrahedra. All Mn–Ge bond lengths are 2.42 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Nd and four equivalent Ge atoms to form distorted FeNd4Ge4 tetrahedra that share corners with four equivalent FeNd4Ge4 tetrahedra, corners with eight equivalent MnNd4Ge4 tetrahedra, edges with six FeNd4Ge4 tetrahedra, and faces with four equivalent FeNd4Ge4 tetrahedra. All Fe–Ge bond lengths are 2.35 Å. In the second Fe site, Fe is bonded to four equivalent Nd and four equivalent Ge atoms to form distorted FeNd4Ge4 tetrahedra that share corners with twelve FeNd4Ge4 tetrahedra, edges with six FeNd4Ge4 tetrahedra, and faces with four equivalent MnNd4Ge4 tetrahedra. All Fe–Ge bond lengths are 2.42 Å. In the third Fe site, Fe is bonded to four equivalent Nd and four equivalent Ge atoms to form distorted FeNd4Ge4 tetrahedra that share corners with four equivalent MnNd4Ge4 tetrahedra, corners with eight equivalent FeNd4Ge4 tetrahedra, edges with two equivalent MnNd4Ge4 tetrahedra, edges with four equivalent FeNd4Ge4 tetrahedra, and faces with four equivalent FeNd4Ge4 tetrahedra. All Fe–Ge bond lengths are 2.35 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Nd, two equivalent Mn, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.71 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Nd, four Fe, and one Ge atom.

36 MATERIALS SCIENCE↗
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Materials Data on YbGe2Pt by Materials Project

YbPtGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Pt and ten Ge atoms. All Yb–Pt bond lengths are 3.24 Å. There are a spread of Yb–Ge bond distances ranging from 3.30–3.42 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six equivalent Pt and nine Ge atoms. There are four shorter (3.24 Å) and two longer (3.30 Å) Yb–Pt bond lengths. There are a spread of Yb–Ge bond distances ranging from 3.01–3.56 Å. Pt is bonded in a 10-coordinate geometry to five Yb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.51–2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to five Yb and two equivalent Pt atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.42 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Yb, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.64 Å.

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Materials Data on Hf5Sc5Ge6 by Materials Project

Sc5Hf5Ge6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.72–3.06 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Ge atoms. There are three shorter (2.83 Å) and three longer (2.84 Å) Sc–Ge bond lengths. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.72–3.06 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.72–3.06 Å. In the third Hf site, Hf is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.72–3.06 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc and five Hf atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sc and three Hf atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Hf atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Hf atoms.

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Materials Data on Ce4Mg7Ge6 by Materials Project

Mg7Ce4Ge6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.72–2.98 Å. In the second Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with two equivalent CeGe6 octahedra, corners with six MgGe4 tetrahedra, edges with two equivalent CeGe6 octahedra, and an edgeedge with one MgGe4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mg–Ge bond distances ranging from 2.80–2.88 Å. In the third Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with three equivalent CeGe6 octahedra, corners with six MgGe4 tetrahedra, and edges with three equivalent CeGe6 octahedra. The corner-sharing octahedra tilt angles range from 14–62°. There are a spread of Mg–Ge bond distances ranging from 2.67–2.94 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.97 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Ge atoms. There are two shorter (3.17 Å) and three longer (3.21 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded to six Ge atoms to form distorted CeGe6 octahedra that share corners with five MgGe4 tetrahedra, edges with four equivalent CeGe6 octahedra, and edges with five MgGe4 tetrahedra. There are a spread of Ce–Ge bond distances ranging from 3.14–3.38 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Mg and four Ce atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four Mg and three equivalent Ce atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Mg and four Ce atoms.

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Materials Data on La2Ge4IrRh3 by Materials Project

La2IrRh3Ge4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to two equivalent Ir, six Rh, and eight Ge atoms. Both La–Ir bond lengths are 3.40 Å. All La–Rh bond lengths are 3.40 Å. There are four shorter (3.27 Å) and four longer (3.28 Å) La–Ge bond lengths. Ir is bonded to four equivalent La and four equivalent Ge atoms to form distorted IrLa4Ge4 tetrahedra that share corners with twelve RhLa4Ge4 tetrahedra, edges with two equivalent RhLa4Ge4 tetrahedra, edges with four equivalent IrLa4Ge4 tetrahedra, and faces with four equivalent RhLa4Ge4 tetrahedra. All Ir–Ge bond lengths are 2.49 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent La and four equivalent Ge atoms to form distorted RhLa4Ge4 tetrahedra that share corners with four equivalent RhLa4Ge4 tetrahedra, corners with eight equivalent IrLa4Ge4 tetrahedra, edges with six RhLa4Ge4 tetrahedra, and faces with four equivalent RhLa4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. In the second Rh site, Rh is bonded to four equivalent La and four equivalent Ge atoms to form distorted RhLa4Ge4 tetrahedra that share corners with twelve RhLa4Ge4 tetrahedra, edges with six RhLa4Ge4 tetrahedra, and faces with four equivalent IrLa4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. In the third Rh site, Rh is bonded to four equivalent La and four equivalent Ge atoms to form distorted RhLa4Ge4 tetrahedra that share corners with four equivalent IrLa4Ge4 tetrahedra, corners with eight equivalent RhLa4Ge4 tetrahedra, edges with two equivalent IrLa4Ge4 tetrahedra, edges with four equivalent RhLa4Ge4 tetrahedra, and faces with four equivalent RhLa4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Ir, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.68 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four Rh, and one Ge atom.

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Materials Data on Nd2Mn3FeGe4 by Materials Project

Nd2Mn3FeGe4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to six Mn, two equivalent Fe, and eight Ge atoms. There are two shorter (3.35 Å) and four longer (3.40 Å) Nd–Mn bond lengths. Both Nd–Fe bond lengths are 3.35 Å. There are four shorter (3.15 Å) and four longer (3.16 Å) Nd–Ge bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Nd and four equivalent Ge atoms to form MnNd4Ge4 tetrahedra that share corners with four equivalent MnNd4Ge4 tetrahedra, corners with eight equivalent FeNd4Ge4 tetrahedra, edges with six MnNd4Ge4 tetrahedra, and faces with four equivalent MnNd4Ge4 tetrahedra. All Mn–Ge bond lengths are 2.43 Å. In the second Mn site, Mn is bonded to four equivalent Nd and four equivalent Ge atoms to form distorted MnNd4Ge4 tetrahedra that share corners with twelve MnNd4Ge4 tetrahedra, edges with six MnNd4Ge4 tetrahedra, and faces with four equivalent FeNd4Ge4 tetrahedra. All Mn–Ge bond lengths are 2.41 Å. In the third Mn site, Mn is bonded to four equivalent Nd and four equivalent Ge atoms to form MnNd4Ge4 tetrahedra that share corners with four equivalent FeNd4Ge4 tetrahedra, corners with eight equivalent MnNd4Ge4 tetrahedra, edges with two equivalent FeNd4Ge4 tetrahedra, edges with four equivalent MnNd4Ge4 tetrahedra, and faces with four equivalent MnNd4Ge4 tetrahedra. All Mn–Ge bond lengths are 2.43 Å. Fe is bonded to four equivalent Nd and four equivalent Ge atoms to form distorted FeNd4Ge4 tetrahedra that share corners with twelve MnNd4Ge4 tetrahedra, edges with two equivalent MnNd4Ge4 tetrahedra, edges with four equivalent FeNd4Ge4 tetrahedra, and faces with four equivalent MnNd4Ge4 tetrahedra. All Fe–Ge bond lengths are 2.41 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Nd, two equivalent Mn, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Nd, four Mn, and one Ge atom.

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DOE OSTI2020

Materials Data on U2Co3CuGe4 by Materials Project

U2Co3CuGe4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to six Co, two equivalent Cu, and eight Ge atoms. There are four shorter (3.15 Å) and two longer (3.21 Å) U–Co bond lengths. Both U–Cu bond lengths are 3.21 Å. All U–Ge bond lengths are 3.13 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to four equivalent U and four equivalent Ge atoms. All Co–Ge bond lengths are 2.35 Å. In the second Co site, Co is bonded to four equivalent U and four equivalent Ge atoms to form distorted CoU4Ge4 tetrahedra that share edges with four equivalent CoU4Ge4 tetrahedra and faces with four equivalent CuU4Ge4 tetrahedra. All Co–Ge bond lengths are 2.38 Å. In the third Co site, Co is bonded in a 4-coordinate geometry to four equivalent U and four equivalent Ge atoms. All Co–Ge bond lengths are 2.35 Å. Cu is bonded to four equivalent U and four equivalent Ge atoms to form distorted CuU4Ge4 tetrahedra that share edges with four equivalent CuU4Ge4 tetrahedra and faces with four equivalent CoU4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.38 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, two equivalent Co, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, four Co, and one Ge atom.

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