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DOE OSTI2020

Materials Data on Y5Ge4 by Materials Project

Y5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to six Ge atoms to form corner-sharing YGe6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Y–Ge bond distances ranging from 2.97–3.12 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.88–3.05 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.99–3.67 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Y and one Ge atom. The Ge–Ge bond length is 2.76 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Y and one Ge atom. In the third Ge site, Ge is bonded in a 7-coordinate geometry to eight Y atoms.

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Materials Data on Rb7NaGe8 by Materials Project

Rb7NaGe8 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.57–3.83 Å. In the second Rb site, Rb is bonded in a distorted octahedral geometry to six equivalent Ge atoms. All Rb–Ge bond lengths are 4.13 Å. Na is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Na–Ge bond lengths are 3.02 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Rb and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.57 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to five Rb, one Na, and three Ge atoms. Both Ge–Ge bond lengths are 2.66 Å.

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Materials Data on Sm5Ge4 by Materials Project

Sm5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Sm–Ge bond distances ranging from 2.93–3.16 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.04–3.71 Å. In the third Sm site, Sm is bonded to six Ge atoms to form corner-sharing SmGe6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sm–Ge bond distances ranging from 3.04–3.22 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Sm and one Ge atom. The Ge–Ge bond length is 2.73 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Sm atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Sm and one Ge atom.

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Materials Data on Ho2Ge2Os by Materials Project

Ho2OsGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Os and six Ge atoms. Both Ho–Os bond lengths are 3.19 Å. There are a spread of Ho–Ge bond distances ranging from 2.90–3.22 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to four equivalent Os and six Ge atoms. There are a spread of Ho–Os bond distances ranging from 3.09–3.18 Å. There are a spread of Ho–Ge bond distances ranging from 2.93–3.12 Å. Os is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.47–2.61 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ho, one Os, 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 five Ho, three equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.71 Å.

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Materials Data on Tb5Ge4 by Materials Project

Tb5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to six Ge atoms to form corner-sharing TbGe6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Tb–Ge bond distances ranging from 2.98–3.14 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.99–3.64 Å. In the third Tb site, Tb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.88–3.07 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Tb and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Tb and one Ge atom. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight Tb atoms.

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Materials Data on Nd5Ge4 by Materials Project

Nd5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nd–Ge bond distances ranging from 2.97–3.23 Å. In the second Nd site, Nd is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.07–3.78 Å. In the third Nd site, Nd is bonded to six Ge atoms to form corner-sharing NdGe6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Nd–Ge bond distances ranging from 3.10–3.28 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Nd and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to eight Nd atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Nd and one Ge atom.

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Materials Data on La2Ge5Rh3 by Materials Project

La2Rh3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to seven Rh and ten Ge atoms. There are a spread of La–Rh bond distances ranging from 3.24–3.58 Å. There are a spread of La–Ge bond distances ranging from 3.08–3.36 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent La and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.55 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent La and six Ge atoms. There are four shorter (2.54 Å) and two longer (2.76 Å) Rh–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Rh atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent La, three Rh, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, three Rh, and two equivalent Ge atoms.

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Materials Data on Pr5Ge4 by Materials Project

Pr5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.00–3.27 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.10–3.82 Å. In the third Pr site, Pr is bonded to six Ge atoms to form corner-sharing PrGe6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Pr–Ge bond distances ranging from 3.12–3.32 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Pr and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to eight Pr atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Pr and one Ge atom.

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Materials Data on Tb2Ge2Ru by Materials Project

Tb2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Tb–Ru bond lengths are 3.28 Å. There are a spread of Tb–Ge bond distances ranging from 2.93–3.25 Å. In the second Tb site, Tb is bonded in a 2-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Tb–Ru bond distances ranging from 3.10–3.18 Å. There are a spread of Tb–Ge bond distances ranging from 2.95–3.48 Å. Ru is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.46–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Tb, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.79 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb, one Ru, and one Ge atom. The Ge–Ge bond length is 2.68 Å.

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Materials Data on Ba3Ge4 by Materials Project

Ba3Ge4 is Magnesium tetraboride-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.37 Å) and four longer (3.59 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a 2-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.29–3.72 Å. In the third Ba site, Ba is bonded in a 6-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.62–3.79 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Ba and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. The Ge–Ge bond length is 2.64 Å.

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Materials Data on Nb5Ge4 by Materials Project

Nb5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.73–2.97 Å. In the second 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 2.57–2.78 Å. In the third Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Nb–Ge bond distances ranging from 2.58–2.79 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Nb and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Nb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Nb and one Ge atom.

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Materials Data on Sm2Ge2Ru by Materials Project

Sm2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Sm–Ru bond lengths are 3.37 Å. There are a spread of Sm–Ge bond distances ranging from 2.96–3.34 Å. In the second Sm site, Sm is bonded in a 2-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Sm–Ru bond distances ranging from 3.13–3.29 Å. There are a spread of Sm–Ge bond distances ranging from 3.00–3.49 Å. Ru is bonded in a 4-coordinate geometry to six Sm and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.48–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Sm, one Ru, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Sm, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.91 Å.

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Materials Data on Ca3Al2Ge3 by Materials Project

Ca3Al2Ge3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 11-coordinate geometry to five Al and six Ge atoms. There are a spread of Ca–Al bond distances ranging from 3.07–3.32 Å. There are a spread of Ca–Ge bond distances ranging from 3.07–3.49 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to three Al and five Ge atoms. There are two shorter (3.28 Å) and one longer (3.42 Å) Ca–Al bond lengths. There are a spread of Ca–Ge bond distances ranging from 3.02–3.48 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to three Al and six Ge atoms. There are one shorter (3.18 Å) and two longer (3.46 Å) Ca–Al bond lengths. There are a spread of Ca–Ge bond distances ranging from 3.01–3.26 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to five Ca and four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.57–2.79 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to six Ca and four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.61–2.65 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to five Ca and three Al atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to five Ca and three Al atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two Al atoms.

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Materials Data on Y2AlGe3 by Materials Project

Y2AlGe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to two equivalent Al and nine Ge atoms. Both Y–Al bond lengths are 3.35 Å. There are a spread of Y–Ge bond distances ranging from 2.97–3.34 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.97–3.06 Å. Al is bonded to two equivalent Y and four Ge atoms to form distorted edge-sharing AlY2Ge4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.70 Å) Al–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Y and two equivalent Ge atoms. There are one shorter (2.58 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Y, one Al, and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four Y and three equivalent Al atoms.

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Materials Data on Sr3(GeN)2 by Materials Project

Sr3(GeN)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to three equivalent Ge and two equivalent N atoms. There are two shorter (3.39 Å) and one longer (3.69 Å) Sr–Ge bond lengths. Both Sr–N bond lengths are 2.64 Å. In the second Sr site, Sr is bonded in a 5-coordinate geometry to one Ge and five N atoms. The Sr–Ge bond length is 3.56 Å. There are a spread of Sr–N bond distances ranging from 2.56–2.79 Å. In the third Sr site, Sr is bonded in a 3-coordinate geometry to three equivalent Ge and three equivalent N atoms. There are two shorter (3.36 Å) and one longer (3.67 Å) Sr–Ge bond lengths. There are one shorter (2.52 Å) and two longer (2.66 Å) Sr–N bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.48 Å. In the second Ge site, Ge is bonded in a distorted water-like geometry to two N atoms. Both Ge–N bond lengths are 1.90 Å. There are two inequivalent N sites. In the first N site, 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 octahedra tilt angles range from 46–55°. In the second N site, 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 octahedra tilt angles range from 46–55°.

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Materials Data on Ba3(GeN)2 by Materials Project

Ba3(GeN)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to one Ge and five N atoms. The Ba–Ge bond length is 3.72 Å. There are a spread of Ba–N bond distances ranging from 2.76–2.95 Å. In the second Ba site, Ba is bonded in a 2-coordinate geometry to three equivalent Ge and two equivalent N atoms. There are two shorter (3.61 Å) and one longer (3.86 Å) Ba–Ge bond lengths. Both Ba–N bond lengths are 2.82 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Ge and three equivalent N atoms. There are two shorter (3.59 Å) and one longer (3.82 Å) Ba–Ge bond lengths. There are one shorter (2.69 Å) and two longer (2.83 Å) Ba–N bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a water-like geometry to two 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 Ba and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. There are two inequivalent N sites. In the first N site, 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 octahedra tilt angles range from 44–59°. In the second N site, 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 octahedra tilt angles range from 44–59°.

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Materials Data on Zr2Nb3Ge4 by Materials Project

Zr2Nb3Ge4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to two equivalent Nb and six Ge atoms. There are one shorter (3.04 Å) and one longer (3.11 Å) Zr–Nb bond lengths. There are a spread of Zr–Ge bond distances ranging from 2.63–2.85 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.73–3.12 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to four equivalent Zr and six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.61–2.93 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Zr, six Nb, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Zr, four Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Zr and five Nb atoms.

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Materials Data on U2Ge4Mo3 by Materials Project

U2Mo3Ge4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U is bonded in a 7-coordinate geometry to two equivalent Mo and seven Ge atoms. There are one shorter (3.14 Å) and one longer (3.27 Å) U–Mo bond lengths. There are a spread of U–Ge bond distances ranging from 2.86–3.01 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six Ge atoms to form distorted corner-sharing MoGe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Mo–Ge bond lengths are 2.69 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent U and six Ge atoms. There are a spread of Mo–Ge bond distances ranging from 2.55–2.69 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, four Mo, and one Ge atom. The Ge–Ge bond length is 2.76 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent U, five Mo, and one Ge atom. The Ge–Ge bond length is 2.78 Å.

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