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DOE OSTI2020

Materials Data on Ge9Pd25 by Materials Project

Pd25Ge9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to one Pd and four Ge atoms. The Pd–Pd bond length is 2.84 Å. There are a spread of Pd–Ge bond distances ranging from 2.48–3.05 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to one Pd and three Ge atoms. The Pd–Pd bond length is 2.98 Å. There are a spread of Pd–Ge bond distances ranging from 2.56–2.67 Å. In the third Pd site, Pd is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge atoms. All Pd–Ge bond lengths are 2.55 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Ge atoms. All Pd–Pd bond lengths are 2.88 Å. There are three shorter (2.66 Å) and one longer (2.83 Å) Pd–Ge bond lengths. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to one Pd and four Ge atoms. The Pd–Pd bond length is 2.70 Å. There are three shorter (2.66 Å) and one longer (2.67 Å) Pd–Ge bond lengths. In the sixth Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd and six equivalent Ge atoms. All Pd–Pd bond lengths are 2.72 Å. All Pd–Ge bond lengths are 3.18 Å. In the seventh Pd site, Pd is bonded in a 3-coordinate geometry to two Pd and three equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.50–2.70 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to ten Pd atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ho5(Ge5Rh2)2 by Materials Project

Ho5(Rh2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Ge atoms. All Ho–Rh bond lengths are 3.22 Å. There are eight shorter (2.98 Å) and four longer (3.36 Å) Ho–Ge bond lengths. In the second Ho site, Ho is bonded in a 12-coordinate geometry to four equivalent Rh and ten Ge atoms. All Ho–Rh bond lengths are 3.33 Å. There are a spread of Ho–Ge bond distances ranging from 3.24–3.35 Å. In the third Ho site, Ho is bonded to four equivalent Rh and eight Ge atoms to form face-sharing HoGe8Rh4 cuboctahedra. All Ho–Rh bond lengths are 3.12 Å. There are a spread of Ho–Ge bond distances ranging from 2.93–3.14 Å. Rh is bonded in a 5-coordinate geometry to five Ho and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.58 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.47 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Ho, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Ho and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr4Co4Ge7 by Materials Project

Zr4Co4Ge7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first 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 2.76–2.93 Å. In the second Zr site, Zr is bonded to seven Ge atoms to form distorted ZrGe7 pentagonal bipyramids that share corners with eight equivalent CoGe6 cuboctahedra, corners with two equivalent ZrGe7 pentagonal bipyramids, an edgeedge with one ZrGe7 pentagonal bipyramid, faces with four equivalent CoGe6 cuboctahedra, and faces with two equivalent ZrGe7 pentagonal bipyramids. There are a spread of Zr–Ge bond distances ranging from 2.77–2.93 Å. Co is bonded to six Ge atoms to form distorted CoGe6 cuboctahedra that share corners with six equivalent CoGe6 cuboctahedra, corners with four equivalent ZrGe7 pentagonal bipyramids, edges with three equivalent CoGe6 cuboctahedra, faces with two equivalent CoGe6 cuboctahedra, and faces with two equivalent ZrGe7 pentagonal bipyramids. There are a spread of Co–Ge bond distances ranging from 2.45–2.49 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to four Zr and four equivalent Co atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to one Zr, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Zr and two equivalent Ge atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Ge–Ge bond lengths.

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Materials Data on Li3Ag2Ge3 by Materials Project

Li3Ag2Ge3 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to four Ag atoms to form distorted corner-sharing LiAg4 tetrahedra. All Li–Ag bond lengths are 2.79 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six Ag and six Ge atoms. There are four shorter (3.21 Å) and two longer (3.23 Å) Li–Ag bond lengths. All Li–Ge bond lengths are 2.79 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six Ag and six Ge atoms. There are four shorter (3.21 Å) and two longer (3.23 Å) Li–Ag bond lengths. All Li–Ge bond lengths are 2.79 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six Ag and six Ge atoms. There are four shorter (3.21 Å) and two longer (3.23 Å) Li–Ag bond lengths. All Li–Ge bond lengths are 2.79 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to six Ag and six Ge atoms. There are four shorter (3.21 Å) and two longer (3.23 Å) Li–Ag bond lengths. All Li–Ge bond lengths are 2.79 Å. There are four inequivalent Ag sites. In the first Ag site, Ag is bonded in a 2-coordinate geometry to eight Li and six Ge atoms. All Ag–Ge bond lengths are 2.79 Å. In the second Ag site, Ag is bonded in a 2-coordinate geometry to eight Li and six Ge atoms. All Ag–Ge bond lengths are 2.79 Å. In the third Ag site, Ag is bonded in a 2-coordinate geometry to eight Li and six Ge atoms. All Ag–Ge bond lengths are 2.79 Å. In the fourth Ag site, Ag is bonded in a 2-coordinate geometry to eight Li and six Ge atoms. All Ag–Ge bond lengths are 2.79 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Li and four Ag atoms. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Li and four Ag atoms.

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Materials Data on Ba6Ge5N2 by Materials Project

Ba6Ge5N2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.36–3.68 Å. In the second Ba site, Ba is bonded in a distorted single-bond geometry to six Ge and one N atom. There are a spread of Ba–Ge bond distances ranging from 3.48–3.63 Å. The Ba–N bond length is 2.64 Å. In the third Ba site, Ba is bonded in a distorted L-shaped geometry to four Ge and two equivalent N atoms. There are a spread of Ba–Ge bond distances ranging from 3.56–3.75 Å. Both Ba–N bond lengths are 2.93 Å. In the fourth Ba site, Ba is bonded in a 4-coordinate geometry to two equivalent Ge and four equivalent N atoms. Both Ba–Ge bond lengths are 3.92 Å. All Ba–N bond lengths are 2.95 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a distorted water-like geometry to one Ba and two equivalent N atoms. Both Ge–N bond lengths are 1.91 Å. N is bonded to five Ba and one Ge atom to form a mixture of distorted face, edge, and corner-sharing NBa5Ge octahedra. The corner-sharing octahedral tilt angles are 55°.

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Materials Data on Sr6Ge5N2 by Materials Project

Sr6Ge5N2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to four Ge and two equivalent N atoms. There are a spread of Sr–Ge bond distances ranging from 3.37–3.60 Å. Both Sr–N bond lengths are 2.75 Å. In the second Sr site, Sr is bonded in a distorted single-bond geometry to six Ge and one N atom. There are a spread of Sr–Ge bond distances ranging from 3.27–3.47 Å. The Sr–N bond length is 2.45 Å. In the third Sr site, Sr is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.10–3.53 Å. In the fourth Sr site, Sr is bonded in a 4-coordinate geometry to two equivalent Ge and four equivalent N atoms. Both Sr–Ge bond lengths are 3.65 Å. All Sr–N bond lengths are 2.81 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted water-like geometry to one Sr and two equivalent N atoms. Both Ge–N bond lengths are 1.90 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ge atoms. N is bonded to five Sr and one Ge atom to form a mixture of distorted corner, edge, and face-sharing NSr5Ge octahedra. The corner-sharing octahedral tilt angles are 52°.

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Materials Data on Ca10(Al2Ge3)3 by Materials Project

Ca10(Al2Ge3)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to six Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.02–3.41 Å. In the second Ca site, Ca is bonded in a distorted see-saw-like geometry to two equivalent Al and six Ge atoms. Both Ca–Al bond lengths are 3.50 Å. There are a spread of Ca–Ge bond distances ranging from 3.05–3.56 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to two equivalent Al and five Ge atoms. Both Ca–Al bond lengths are 3.14 Å. There are a spread of Ca–Ge bond distances ranging from 2.91–3.33 Å. In the fourth Ca site, Ca is bonded to six equivalent Al and six equivalent Ge atoms to form distorted CaAl6Ge6 cuboctahedra that share edges with six equivalent AlCaGe4 tetrahedra. All Ca–Al bond lengths are 3.54 Å. All Ca–Ge bond lengths are 3.31 Å. In the fifth Ca site, Ca is bonded in a distorted cuboctahedral geometry to six equivalent Al and six equivalent Ge atoms. All Ca–Al bond lengths are 3.49 Å. All Ca–Ge bond lengths are 3.33 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to one Ca and four Ge atoms to form distorted AlCaGe4 tetrahedra that share corners with three equivalent AlCaGe4 tetrahedra, an edgeedge with one CaAl6Ge6 cuboctahedra, and edges with three equivalent AlCaGe4 tetrahedra. There are a spread of Al–Ge bond distances ranging from 2.54–2.66 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to five Ca, two equivalent Al, and three Ge atoms. Both Al–Al bond lengths are 3.00 Å. There are two shorter (2.53 Å) and one longer (2.84 Å) Al–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ca and three Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two equivalent Al atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Ca and two equivalent Al atoms.

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Materials Data on K(GeSe2)2 by Materials Project

K(GeSe2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–3.95 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.98 Å. There are four inequivalent Ge+3.50+ sites. In the first Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.38–2.47 Å. In the second Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.35–2.47 Å. In the third Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.40–2.46 Å. In the fourth Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.64 Å) Ge–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+ and two Ge+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two Ge+3.50+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+ and two Ge+3.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three K1+ and two Ge+3.50+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Ge+3.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+ and two Ge+3.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent K1+ and two Ge+3.50+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+ and two Ge+3.50+ atoms.

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Materials Data on Yb7In(CoGe3)4 by Materials Project

Yb7Co4InGe12 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 11-coordinate geometry to two equivalent Co, two equivalent In, and seven Ge atoms. Both Yb–Co bond lengths are 3.09 Å. Both Yb–In bond lengths are 3.34 Å. There are a spread of Yb–Ge bond distances ranging from 2.97–3.12 Å. In the second Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Yb–Co bond lengths are 3.36 Å. There are a spread of Yb–Ge bond distances ranging from 3.07–3.31 Å. In the third Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Co and twelve Ge atoms. All Yb–Co bond lengths are 3.12 Å. There are eight shorter (3.01 Å) and four longer (3.17 Å) Yb–Ge bond lengths. Co is bonded in a 5-coordinate geometry to five Yb and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.37–2.44 Å. In is bonded to eight equivalent Yb and four equivalent Ge atoms to form face-sharing InYb8Ge4 cuboctahedra. All In–Ge bond lengths are 2.99 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four Yb and two equivalent Co atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, one Co, one In, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to five Yb, two equivalent Co, and one Ge atom.

36 MATERIALS SCIENCE↗
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Materials Data on Hf4Co4Ge7 by Materials Project

Hf4Co4Ge7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first 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 2.73–2.89 Å. In the second Hf site, Hf is bonded to seven Ge atoms to form distorted HfGe7 pentagonal bipyramids that share corners with eight equivalent CoGe6 cuboctahedra, corners with two equivalent HfGe7 pentagonal bipyramids, an edgeedge with one HfGe7 pentagonal bipyramid, faces with four equivalent CoGe6 cuboctahedra, and faces with two equivalent HfGe7 pentagonal bipyramids. There are a spread of Hf–Ge bond distances ranging from 2.73–2.90 Å. Co is bonded to six Ge atoms to form distorted CoGe6 cuboctahedra that share corners with six equivalent CoGe6 cuboctahedra, corners with four equivalent HfGe7 pentagonal bipyramids, edges with three equivalent CoGe6 cuboctahedra, faces with two equivalent CoGe6 cuboctahedra, and faces with two equivalent HfGe7 pentagonal bipyramids. There are a spread of Co–Ge bond distances ranging from 2.43–2.48 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to one Hf, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the third Ge site, Ge is bonded in a 12-coordinate geometry to four Hf and four equivalent Co atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Hf and two equivalent Ge atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2(CuGe)3 by Materials Project

Ce2(CuGe)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Cu and six Ge atoms. There are a spread of Ce–Cu bond distances ranging from 3.12–3.29 Å. There are four shorter (3.19 Å) and two longer (3.22 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six Cu and eight Ge atoms. There are two shorter (3.18 Å) and four longer (3.26 Å) Ce–Cu bond lengths. There are four shorter (3.13 Å) and four longer (3.25 Å) Ce–Ge bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 3-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.33 Å) and two longer (2.36 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to four Ce, two equivalent Cu, and six Ge atoms. Both Cu–Cu bond lengths are 2.50 Å. There are two shorter (2.50 Å) and four longer (2.97 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded in a 3-coordinate geometry to four equivalent Ce, two equivalent Cu, and three Ge atoms. There are one shorter (2.39 Å) and two longer (2.40 Å) Cu–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce, three Cu, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four Ce, six Cu, and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 3-coordinate geometry to six Ce and three Cu atoms.

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Materials Data on Ca3Ge4Au7 by Materials Project

Ca3Au7Ge4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to nine Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.13–3.41 Å. There are a spread of Ca–Ge bond distances ranging from 3.18–3.41 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six Au and two equivalent Ge atoms. There are two shorter (3.13 Å) and four longer (3.28 Å) Ca–Au bond lengths. Both Ca–Ge bond lengths are 3.15 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to two equivalent Ca, four Au, and three Ge atoms. There are two shorter (2.93 Å) and two longer (2.97 Å) Au–Au bond lengths. There are one shorter (2.82 Å) and two longer (2.84 Å) Au–Ge bond lengths. In the second Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are one shorter (2.96 Å) and one longer (2.98 Å) Au–Au bond lengths. Both Au–Ge bond lengths are 2.58 Å. In the third Au site, Au is bonded to four equivalent Ca, six Au, and two equivalent Ge atoms to form distorted face-sharing AuCa4Ge2Au6 cuboctahedra. Both Au–Ge bond lengths are 2.74 Å. In the fourth Au site, Au is bonded in a 1-coordinate geometry to four Ca, one Au, and three Ge atoms. There are one shorter (2.56 Å) and two longer (2.79 Å) Au–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to three equivalent Ca, four Au, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Ca, five Au, and one Ge atom.

36 MATERIALS SCIENCE↗
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Materials Data on Tb5(Ge5Rh2)2 by Materials Project

Tb5(Rh2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Ge atoms. All Tb–Rh bond lengths are 3.23 Å. There are eight shorter (3.01 Å) and four longer (3.36 Å) Tb–Ge bond lengths. In the second Tb site, Tb is bonded to four equivalent Rh and eight Ge atoms to form face-sharing TbGe8Rh4 cuboctahedra. All Tb–Rh bond lengths are 3.13 Å. There are a spread of Tb–Ge bond distances ranging from 2.96–3.13 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to four equivalent Rh and ten Ge atoms. All Tb–Rh bond lengths are 3.35 Å. There are a spread of Tb–Ge bond distances ranging from 3.26–3.34 Å. Rh is bonded in a 10-coordinate geometry to five Tb and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.58 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, two equivalent 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 five Tb, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Tb and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ti4Ni4Ge7 by Materials Project

Ti4Ni4Ge7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to seven Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.57–3.01 Å. In the second Ti site, Ti is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing TiGe7 pentagonal bipyramids. There are a spread of Ti–Ge bond distances ranging from 2.61–2.82 Å. Ni is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.42–2.50 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to one Ti, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to eight Ti and two equivalent Ge atoms. There are one shorter (2.55 Å) and one longer (2.57 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four equivalent Ni atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four Ti and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Gd4Ge3O13 by Materials Project

Gd4Ge3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Gd sites. In the first Gd site, Gd is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Gd–O bond distances ranging from 1.96–2.37 Å. In the second Gd site, Gd is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Gd–O bond distances ranging from 1.91–2.42 Å. In the third Gd site, Gd is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Gd–O bond distances ranging from 2.17–2.81 Å. In the fourth Gd site, Gd is bonded in a 2-coordinate geometry to one Ge and five O atoms. The Gd–Ge bond length is 2.00 Å. There are a spread of Gd–O bond distances ranging from 1.83–2.45 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Ge–O bond distances ranging from 1.34–2.00 Å. In the second Ge site, Ge is bonded in a distorted single-bond geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.12–2.31 Å. In the third Ge site, Ge is bonded in a 3-coordinate geometry to one Gd and three O atoms. There are a spread of Ge–O bond distances ranging from 1.66–1.87 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Gd and one Ge atom. In the second O site, O is bonded in a water-like geometry to one Gd and one Ge atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Gd and one Ge atom. In the fourth O site, O is bonded in a linear geometry to two Gd atoms. In the fifth O site, O is bonded in a single-bond geometry to one Gd atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Gd atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Gd and two Ge atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to two equivalent Gd and one Ge atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Gd and one Ge atom. In the tenth O site, O is bonded in a single-bond geometry to one Gd and one Ge atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Gd and one Ge atom. In the twelfth O site, O is bonded in a single-bond geometry to one Gd atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Gd and one Ge atom.

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DOE OSTI2020

Materials Data on V9GaGe2 by Materials Project

V9GaGe2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.33 Å) and one longer (2.37 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. Both V–Ge bond lengths are 2.67 Å. In the second V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Ge atoms. The V–V bond length is 2.33 Å. Both V–Ga bond lengths are 2.67 Å. Both V–Ge bond lengths are 2.67 Å. In the third V site, V is bonded in a 6-coordinate geometry to two V and four Ge atoms. The V–V bond length is 2.39 Å. There are two shorter (2.66 Å) and two longer (2.67 Å) V–Ge bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to two equivalent V, one Ga, and three Ge atoms. There are one shorter (2.34 Å) and one longer (2.46 Å) V–V bond lengths. The V–Ga bond length is 2.67 Å. There are one shorter (2.64 Å) and two longer (2.66 Å) V–Ge bond lengths. In the fifth V site, V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.32 Å) and one longer (2.48 Å) V–V bond lengths. Both V–Ga bond lengths are 2.66 Å. Both V–Ge bond lengths are 2.66 Å. In the sixth V site, V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, and two Ge atoms. There are one shorter (2.34 Å) and one longer (2.44 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) V–Ge bond lengths. In the seventh V site, V is bonded in a 6-coordinate geometry to two equivalent V and four Ge atoms. There are one shorter (2.32 Å) and one longer (2.46 Å) V–V bond lengths. There are two shorter (2.65 Å) and two longer (2.67 Å) V–Ge bond lengths. Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share an edgeedge with one GeV12 cuboctahedra, edges with five equivalent GaV12 cuboctahedra, and faces with eight GeV12 cuboctahedra. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to twelve V atoms to form GeV12 cuboctahedra that share edges with two equivalent GaV12 cuboctahedra, edges with four equivalent GeV12 cuboctahedra, and faces with eight equivalent GeV12 cuboctahedra. In the second Ge site, Ge is bonded to twelve V atoms to form GeV12 cuboctahedra that share edges with six GeV12 cuboctahedra, faces with four equivalent GaV12 cuboctahedra, and faces with four equivalent GeV12 cuboctahedra. In the third Ge site, Ge is bonded to twelve V atoms to form GeV12 cuboctahedra that share edges with six GeV12 cuboctahedra and faces with eight equivalent GaV12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCe(GePt)4 by Materials Project

CeLa(PtGe)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Ce–Pt bond distances ranging from 3.29–3.40 Å. There are a spread of Ce–Ge bond distances ranging from 3.25–3.40 Å. La is bonded in a 8-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of La–Pt bond distances ranging from 3.33–3.42 Å. There are a spread of La–Ge bond distances ranging from 3.30–3.39 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.54 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ce and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.45–2.53 Å. In the third Pt site, Pt is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent La, and four Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.60 Å. In the fourth Pt site, Pt is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent La, and four Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.58 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent La, and four Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent La, and four Pt atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La and five Pt atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4Co4Ge7 by Materials Project

Sc4Co4Ge7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first 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 2.73–2.93 Å. In the second Sc site, Sc is bonded to seven Ge atoms to form distorted ScGe7 pentagonal bipyramids that share corners with eight equivalent CoGe6 cuboctahedra, corners with two equivalent ScGe7 pentagonal bipyramids, an edgeedge with one ScGe7 pentagonal bipyramid, faces with four equivalent CoGe6 cuboctahedra, and faces with two equivalent ScGe7 pentagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.75–2.91 Å. Co is bonded to six Ge atoms to form distorted CoGe6 cuboctahedra that share corners with six equivalent CoGe6 cuboctahedra, corners with four equivalent ScGe7 pentagonal bipyramids, edges with three equivalent CoGe6 cuboctahedra, faces with two equivalent CoGe6 cuboctahedra, and faces with two equivalent ScGe7 pentagonal bipyramids. There are a spread of Co–Ge bond distances ranging from 2.45–2.49 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Sc and four equivalent Co atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to one Sc, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Sc and two equivalent Ge atoms. There are one shorter (2.59 Å) and one longer (2.64 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗