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DOE OSTI2020

Materials Data on Yb4Ge3Au5 by Materials Project

Yb4Au5Ge3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to seven Au and five Ge atoms. There are a spread of Yb–Au bond distances ranging from 3.11–3.41 Å. There are four shorter (3.13 Å) and one longer (3.21 Å) Yb–Ge bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to eight Au and four Ge atoms. There are a spread of Yb–Au bond distances ranging from 3.05–3.48 Å. There are a spread of Yb–Ge bond distances ranging from 3.13–3.25 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to nine Au and three Ge atoms. There are a spread of Yb–Au bond distances ranging from 3.13–3.35 Å. There are one shorter (3.29 Å) and two longer (3.41 Å) Yb–Ge bond lengths. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Ge atoms. There are a spread of Yb–Au bond distances ranging from 3.02–3.20 Å. There are a spread of Yb–Ge bond distances ranging from 3.15–3.33 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to six Yb, three Au, and one Ge atom. There are two shorter (2.78 Å) and one longer (2.79 Å) Au–Au bond lengths. The Au–Ge bond length is 2.83 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to six Yb, one Au, and three Ge atoms. The Au–Au bond length is 3.15 Å. There are two shorter (2.63 Å) and one longer (2.67 Å) Au–Ge bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to six Yb, two Au, and two equivalent Ge atoms. The Au–Au bond length is 3.09 Å. Both Au–Ge bond lengths are 2.58 Å. In the fourth Au site, Au is bonded in a 1-coordinate geometry to six Yb, three Au, and one Ge atom. The Au–Ge bond length is 2.61 Å. In the fifth Au site, Au is bonded in a 10-coordinate geometry to six Yb, one Au, and three Ge atoms. There are one shorter (2.62 Å) and two longer (2.65 Å) Au–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to six Yb, three Au, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six Yb, three Au, and one Ge atom. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Yb and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Al4(AgGe2)2 by Materials Project

Pr5Al4(AgGe2)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Ag, eight Al, and two equivalent Ge atoms to form a mixture of edge and face-sharing PrAl8Ag2Ge2 cuboctahedra. Both Pr–Ag bond lengths are 3.49 Å. There are four shorter (3.25 Å) and four longer (3.39 Å) Pr–Al bond lengths. Both Pr–Ge bond lengths are 3.22 Å. In the second Pr site, Pr is bonded to six Ag, two equivalent Al, and four equivalent Ge atoms to form a mixture of distorted edge and face-sharing PrAl2Ag6Ge4 cuboctahedra. There are two shorter (3.25 Å) and four longer (3.40 Å) Pr–Ag bond lengths. Both Pr–Al bond lengths are 3.51 Å. All Pr–Ge bond lengths are 3.24 Å. In the third Pr site, Pr is bonded to four equivalent Ag, two equivalent Al, and six Ge atoms to form a mixture of edge and face-sharing PrAl2Ag4Ge6 cuboctahedra. All Pr–Ag bond lengths are 3.33 Å. Both Pr–Al bond lengths are 3.26 Å. There are four shorter (3.29 Å) and two longer (3.44 Å) Pr–Ge bond lengths. In the fourth Pr site, Pr is bonded to six Al and six Ge atoms to form a mixture of edge and face-sharing PrAl6Ge6 cuboctahedra. There are two shorter (3.28 Å) and four longer (3.30 Å) Pr–Al bond lengths. There are two shorter (3.28 Å) and four longer (3.30 Å) Pr–Ge bond lengths. In the fifth Pr site, Pr is bonded to six Al and six Ge atoms to form a mixture of edge and face-sharing PrAl6Ge6 cuboctahedra. There are four shorter (3.29 Å) and two longer (3.33 Å) Pr–Al bond lengths. There are two shorter (3.26 Å) and four longer (3.30 Å) Pr–Ge bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 3-coordinate geometry to six Pr, two equivalent Al, and one Ge atom. Both Ag–Al bond lengths are 2.51 Å. The Ag–Ge bond length is 2.58 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to six Pr and three Ge atoms. All Ag–Ge bond lengths are 2.55 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six Pr and three Ge atoms. There are two shorter (2.49 Å) and one longer (2.50 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six Pr and three Ge atoms. All Al–Ge bond lengths are 2.49 Å. In the third Al site, Al is bonded in a distorted bent 120 degrees geometry to six Pr, one Al, and two equivalent Ge atoms. The Al–Al bond length is 2.58 Å. Both Al–Ge bond lengths are 2.52 Å. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to six Pr, two equivalent Ag, and one Al atom. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Pr and three Ag atoms. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six Pr, one Ag, and two equivalent Al atoms. In the third Ge site, Ge is bonded in a distorted trigonal planar geometry to six Pr and three Al atoms. In the fourth Ge site, Ge is bonded in a 3-coordinate geometry to six Pr and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Mn12GaGe11 by Materials Project

Sc2Mn12GaGe11 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sc is bonded to eight Ge atoms to form distorted edge-sharing ScGe8 hexagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.74–2.96 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to one Ga and five Ge atoms. The Mn–Ga bond length is 2.53 Å. There are a spread of Mn–Ge bond distances ranging from 2.49–2.67 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 2.50–2.66 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent Ge atoms. All Ga–Ge bond lengths are 2.96 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Sc and six Mn atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Sc and six Mn atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent Ga atoms. In the seventh Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Ge3Au5 by Materials Project

Ca4Au5Ge3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to seven Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.16–3.45 Å. There are a spread of Ca–Ge bond distances ranging from 3.16–3.23 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to eight Au and four Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.08–3.51 Å. There are a spread of Ca–Ge bond distances ranging from 3.16–3.28 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to nine Au and three Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.17–3.39 Å. There are one shorter (3.32 Å) and two longer (3.46 Å) Ca–Ge bond lengths. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.07–3.22 Å. There are a spread of Ca–Ge bond distances ranging from 3.20–3.37 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to six Ca, three Au, and one Ge atom. There are two shorter (2.79 Å) and one longer (2.82 Å) Au–Au bond lengths. The Au–Ge bond length is 2.83 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Ge atoms. The Au–Au bond length is 3.14 Å. There are two shorter (2.65 Å) and one longer (2.70 Å) Au–Ge bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to six Ca, two Au, and two equivalent Ge atoms. The Au–Au bond length is 3.09 Å. Both Au–Ge bond lengths are 2.60 Å. In the fourth Au site, Au is bonded in a 1-coordinate geometry to six Ca, three Au, and one Ge atom. The Au–Ge bond length is 2.63 Å. In the fifth Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Ge atoms. There are one shorter (2.63 Å) and two longer (2.67 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 six Ca, three Au, and one Ge atom. The Ge–Ge bond length is 2.69 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six Ca, three Au, and one Ge atom. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ca and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiGeMo by Materials Project

MoNiGe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mo sites. In the first Mo site, Mo is bonded in a 11-coordinate geometry to four Mo, seven Ni, and five Ge atoms. There are a spread of Mo–Mo bond distances ranging from 2.63–3.08 Å. There are a spread of Mo–Ni bond distances ranging from 2.78–2.97 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 Ni, and seven Ge atoms. There are one shorter (2.79 Å) and two longer (3.08 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.73–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.77–2.88 Å. In the third Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Ni, and seven Ge atoms. There are one shorter (3.04 Å) and two longer (3.08 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.73–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.77–2.88 Å. In the fourth Mo site, Mo is bonded in a 11-coordinate geometry to four Mo, seven Ni, and five Ge atoms. Both Mo–Mo bond lengths are 3.08 Å. There are a spread of Mo–Ni bond distances ranging from 2.78–2.97 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 Ni, and seven Ge atoms. There are one shorter (2.79 Å) and one longer (3.04 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.73–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.77–2.88 Å. In the sixth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Ni, and seven Ge atoms. The Mo–Mo bond length is 3.04 Å. There are a spread of Mo–Ni bond distances ranging from 2.73–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.77–2.88 Å. In the seventh Mo site, Mo is bonded in a 11-coordinate geometry to four Mo, seven Ni, and five Ge atoms. The Mo–Mo bond length is 2.63 Å. There are a spread of Mo–Ni bond distances ranging from 2.78–2.97 Å. There are a spread of Mo–Ge bond distances ranging from 2.80–2.84 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Mo, two equivalent Ni, and four Ge atoms to form distorted NiNi2Ge4Mo6 cuboctahedra that share corners with four equivalent NiNi4Ge2Mo6 cuboctahedra, corners with eight GeNi6Mo6 cuboctahedra, edges with six equivalent NiNi2Ge4Mo6 cuboctahedra, faces with eight NiNi2Ge4Mo6 cuboctahedra, and faces with twelve GeNi6Mo6 cuboctahedra. Both Ni–Ni bond lengths are 2.46 Å. There are three shorter (2.34 Å) and one longer (2.39 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded to six Mo, four Ni, and two equivalent Ge atoms to form distorted NiNi4Ge2Mo6 cuboctahedra that share corners with eight NiNi2Ge4Mo6 cuboctahedra, corners with ten GeNi2Ge4Mo6 cuboctahedra, edges with two equivalent NiNi4Ge2Mo6 cuboctahedra, edges with four equivalent GeNi2Ge4Mo6 cuboctahedra, faces with eight GeNi6Mo6 cuboctahedra, and faces with ten NiNi2Ge4Mo6 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.62 Å) Ni–Ni bond lengths. There are one shorter (2.42 Å) and one longer (2.55 Å) Ni–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to six Mo and six Ni atoms to form GeNi6Mo6 cuboctahedra that share corners with four equivalent NiNi2Ge4Mo6 cuboctahedra, corners with fourteen GeNi6Mo6 cuboctahedra, edges with six GeNi6Mo6 cuboctahedra, faces with four equivalent GeNi2Ge4Mo6 cuboctahedra, and faces with fourteen NiNi2Ge4Mo6 cuboctahedra. In the second Ge site, Ge is bonded to six Mo, two equivalent Ni, and four Ge atoms to form distorted GeNi2Ge4Mo6 cuboctahedra that share corners with eight GeNi6Mo6 cuboctahedra, corners with ten NiNi2Ge4Mo6 cuboctahedra, edges with two equivalent GeNi2Ge4Mo6 cuboctahedra, edges with four equivalent NiNi4Ge2Mo6 cuboctahedra, faces with eight NiNi2Ge4Mo6 cuboctahedra, and faces with ten GeNi6Mo6 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.43–2.57 Å. In the third Ge site, Ge is bonded to six Mo, two equivalent Ni, and four equivalent Ge atoms to form distorted GeNi2Ge4Mo6 cuboctahedra that share corners with six GeNi6Mo6 cuboctahedra, corners with twelve NiNi2Ge4Mo6 cuboctahedra, edges with six GeNi6Mo6 cuboctahedra, faces with eight equivalent GeNi2Ge4Mo6 cuboctahedra, and faces with ten NiNi2Ge4Mo6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGe2Rh by Materials Project

ZrRhGe2 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 12-coordinate geometry to four Rh and eight Ge atoms. There are a spread of Zr–Rh bond distances ranging from 3.11–3.25 Å. There are a spread of Zr–Ge bond distances ranging from 2.77–3.06 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to six Rh and seven Ge atoms. There are a spread of Zr–Rh bond distances ranging from 3.11–3.29 Å. There are a spread of Zr–Ge bond distances ranging from 2.82–3.01 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to five Zr and six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.50–2.64 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four Zr and six Ge atoms. There are two shorter (2.55 Å) and four longer (2.61 Å) Rh–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three Zr, three Rh, and one Ge atom. The Ge–Ge bond length is 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Zr, two equivalent Rh, 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 six Zr, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Zr and four Rh atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na15SnGe8P by Materials Project

Na15Ge8SnP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to four Ge and one P atom. There are a spread of Na–Ge bond distances ranging from 3.02–3.26 Å. The Na–P bond length is 2.89 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to two equivalent Sn, two Ge, and one P atom. Both Na–Sn bond lengths are 3.72 Å. There are one shorter (3.17 Å) and one longer (3.20 Å) Na–Ge bond lengths. The Na–P bond length is 2.93 Å. In the third Na site, Na is bonded in a 12-coordinate geometry to two equivalent Sn and four Ge atoms. Both Na–Sn bond lengths are 3.52 Å. There are a spread of Na–Ge bond distances ranging from 3.35–3.44 Å. In the fourth Na site, Na is bonded to one Sn, two equivalent Ge, and one P atom to form corner-sharing NaSnGe2P tetrahedra. The Na–Sn bond length is 3.25 Å. Both Na–Ge bond lengths are 3.22 Å. The Na–P bond length is 3.03 Å. In the fifth Na site, Na is bonded in a 2-coordinate geometry to one Sn and five Ge atoms. The Na–Sn bond length is 3.75 Å. There are a spread of Na–Ge bond distances ranging from 3.16–3.40 Å. In the sixth Na site, Na is bonded in a 1-coordinate geometry to four equivalent Ge and one P atom. All Na–Ge bond lengths are 3.13 Å. The Na–P bond length is 2.89 Å. Sn is bonded in a 2-coordinate geometry to fourteen Na atoms. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to eight Na and three Ge atoms. There are two shorter (2.59 Å) and one longer (2.65 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Na and three Ge atoms. Both Ge–Ge bond lengths are 2.65 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to seven Na and three Ge atoms. The Ge–Ge bond length is 2.56 Å. P is bonded in a 9-coordinate geometry to nine Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Ge4Ru3 by Materials Project

Yb2Ru3Ge4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to six Ru and seven Ge atoms. There are a spread of Yb–Ru bond distances ranging from 3.06–3.37 Å. There are a spread of Yb–Ge bond distances ranging from 2.89–3.28 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to two Ru and eight Ge atoms. There are one shorter (3.06 Å) and one longer (3.20 Å) Yb–Ru bond lengths. There are a spread of Yb–Ge bond distances ranging from 2.91–3.06 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to four Yb and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.49–2.55 Å. In the second Ru site, Ru is bonded in a 4-coordinate geometry to three Yb and six Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.48–2.84 Å. In the third Ru site, Ru is bonded in a 6-coordinate geometry to one Yb and six Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.48–2.77 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four Yb, five Ru, and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to four Yb, four Ru, and two Ge atoms. There are one shorter (2.71 Å) and one longer (2.89 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 10-coordinate geometry to four Yb and four Ru atoms. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to three Yb, four Ru, and two Ge atoms. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to four Yb and four Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGe2Rh by Materials Project

HfRhGe2 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 12-coordinate geometry to four Rh and eight Ge atoms. There are a spread of Hf–Rh bond distances ranging from 3.08–3.27 Å. There are a spread of Hf–Ge bond distances ranging from 2.75–3.04 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to six Rh and seven Ge atoms. There are a spread of Hf–Rh bond distances ranging from 3.05–3.28 Å. There are a spread of Hf–Ge bond distances ranging from 2.82–2.99 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to five Hf, one Rh, and six Ge atoms. The Rh–Rh bond length is 2.85 Å. There are a spread of Rh–Ge bond distances ranging from 2.51–2.66 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four Hf, two equivalent Rh, and six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.55–2.61 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four Rh atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Hf, three Rh, and one Ge atom. The Ge–Ge bond length is 2.45 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Hf, two equivalent Rh, 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 Hf, two equivalent Rh, 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 Hf and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScFeGe2 by Materials Project

ScFeGe2 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 one Fe and eight Ge atoms. The Sc–Fe bond length is 3.07 Å. There are a spread of Sc–Ge bond distances ranging from 2.72–2.99 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to two equivalent Fe and seven Ge atoms. Both Sc–Fe bond lengths are 3.07 Å. There are a spread of Sc–Ge bond distances ranging from 2.76–2.92 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to one Fe and six Ge atoms. The Fe–Fe bond length is 2.63 Å. There are a spread of Fe–Ge bond distances ranging from 2.40–2.57 Å. In the second Fe site, Fe is bonded to four Sc, two equivalent Fe, and six Ge atoms to form a mixture of distorted edge and face-sharing FeSc4Fe2Ge6 cuboctahedra. There are a spread of Fe–Ge bond distances ranging from 2.49–2.54 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.65 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Fe atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Fe, and one Ge atom. The Ge–Ge bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ge13Pt4 by Materials Project

Y3Pt4Ge13 crystallizes in the trigonal R3c space group. The structure is three-dimensional. 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 3.20–3.26 Å. There are a spread of Y–Ge bond distances ranging from 3.06–3.54 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Y and six Ge atoms. There are three shorter (2.57 Å) and three longer (2.58 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Y and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.61 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Y, two equivalent Pt, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.76–3.00 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Y, two equivalent Pt, and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 3-coordinate geometry to six Ge atoms. All Ge–Ge bond lengths are 2.85 Å. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Y, two Pt, and two Ge atoms. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Y, two Pt, and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCrGe2 by Materials Project

ZrCrGe2 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 2.79–3.01 Å. In the second Zr site, Zr is bonded to seven Ge atoms to form distorted ZrGe7 pentagonal bipyramids that share corners with two equivalent CrGe6 cuboctahedra, corners with two equivalent ZrGe7 pentagonal bipyramids, edges with three equivalent ZrGe7 pentagonal bipyramids, and faces with two equivalent CrGe6 cuboctahedra. There are a spread of Zr–Ge bond distances ranging from 2.79–2.91 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.47–2.58 Å. In the second Cr site, Cr is bonded to six Ge atoms to form distorted CrGe6 cuboctahedra that share corners with two equivalent ZrGe7 pentagonal bipyramids, edges with two equivalent CrGe6 cuboctahedra, and faces with two equivalent ZrGe7 pentagonal bipyramids. There are two shorter (2.55 Å) and four longer (2.58 Å) Cr–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Zr, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Zr, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four Cr atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Zr and four Cr atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Zr, three Cr, and one Ge atom. The Ge–Ge bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrFeGe2 by Materials Project

ZrFeGe2 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 2.74–3.00 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.75–2.95 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 2.42–2.54 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 2.48–2.54 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Zr, two equivalent Fe, 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 Fe, and one Ge atom. The Ge–Ge bond length is 2.65 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Zr and four Fe atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Zr, three Fe, and one Ge atom. The Ge–Ge bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Eu3Ge10 by Materials Project

Sr2Eu3Ge10 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr is bonded to six Ge atoms to form SrGe6 octahedra that share corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent GeEu3Ge3 octahedra, and edges with six equivalent SrGe6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three shorter (3.16 Å) and three longer (3.17 Å) Sr–Ge bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to six Ge atoms to form EuGe6 octahedra that share corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent GeEu3Ge3 octahedra, and edges with six equivalent EuGe6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are three shorter (3.12 Å) and three longer (3.14 Å) Eu–Ge bond lengths. In the second Eu site, Eu is bonded to six equivalent Ge atoms to form EuGe6 octahedra that share corners with six equivalent GeEu3Ge3 octahedra, edges with six equivalent EuGe6 octahedra, and edges with six equivalent GeEu3Ge3 octahedra. The corner-sharing octahedral tilt angles are 17°. All Eu–Ge bond lengths are 3.14 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Eu and three equivalent Ge atoms to form distorted GeEu3Ge3 octahedra that share corners with three equivalent EuGe6 octahedra, corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent EuGe6 octahedra, and edges with nine GeEu3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded to three equivalent Eu and three equivalent Ge atoms to form distorted GeEu3Ge3 octahedra that share corners with three equivalent EuGe6 octahedra, corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent EuGe6 octahedra, and edges with nine equivalent GeEu3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the third Ge site, Ge is bonded to three equivalent Eu and three equivalent Ge atoms to form distorted GeEu3Ge3 octahedra that share corners with three equivalent SrGe6 octahedra, corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent SrGe6 octahedra, and edges with nine GeEu3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. All Ge–Ge bond lengths are 2.61 Å. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.61 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfCrGe2 by Materials Project

HfCrGe2 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 2.75–3.00 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 2.77–2.88 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.45–2.58 Å. In the second Cr site, Cr is bonded to six Ge atoms to form distorted edge-sharing CrGe6 cuboctahedra. There are a spread of Cr–Ge bond distances ranging from 2.51–2.59 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 Cr, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Hf, two equivalent Cr, 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 five Hf and four Cr atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Hf and four Cr atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Hf, three Cr, and one Ge atom. The Ge–Ge bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGe2Ru by Materials Project

HfRuGe2 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 12-coordinate geometry to four Ru and eight Ge atoms. There are a spread of Hf–Ru bond distances ranging from 3.06–3.24 Å. There are a spread of Hf–Ge bond distances ranging from 2.71–3.02 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to six Ru and seven Ge atoms. There are a spread of Hf–Ru bond distances ranging from 3.06–3.28 Å. There are a spread of Hf–Ge bond distances ranging from 2.80–2.98 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to five Hf, one Ru, and six Ge atoms. The Ru–Ru bond length is 2.85 Å. There are a spread of Ru–Ge bond distances ranging from 2.48–2.67 Å. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four Hf, two equivalent Ru, and six Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.53–2.61 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four Ru atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Hf, three Ru, and one Ge atom. The Ge–Ge bond length is 2.47 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Hf, two equivalent Ru, 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 Hf, two equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Hf and four Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCrGe2 by Materials Project

ScCrGe2 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 eight Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.78–2.99 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.78–2.93 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.48–2.60 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.56–2.58 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Cr, 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 Sc and four Cr atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Cr atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Cr, and one Ge atom. The Ge–Ge bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCoGe2 by Materials Project

TiCoGe2 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 2.61–2.85 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 2.62–2.82 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.36–2.51 Å. In the second Co site, Co is bonded to six Ge atoms to form distorted edge-sharing CoGe6 cuboctahedra. There are a spread of Co–Ge bond distances ranging from 2.41–2.49 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 Co, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Ti, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four Co atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Ti and four Co atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Ti, three Co, and one Ge atom. The Ge–Ge bond length is 2.50 Å.

36 MATERIALS SCIENCE↗