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DOE OSTI2020

Materials Data on Ho4Si3Ge by Materials Project

Ho4GeSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Ge and six Si atoms. The Ho–Ge bond length is 2.96 Å. There are four shorter (2.94 Å) and two longer (3.12 Å) Ho–Si bond lengths. In the second Ho site, Ho is bonded in a 5-coordinate geometry to two equivalent Ge and five Si atoms. Both Ho–Ge bond lengths are 3.15 Å. There are four shorter (2.94 Å) and one longer (2.96 Å) Ho–Si bond lengths. In the third Ho site, Ho is bonded in a 5-coordinate geometry to four equivalent Ge and three Si atoms. All Ho–Ge bond lengths are 2.94 Å. There are one shorter (2.96 Å) and two longer (3.15 Å) Ho–Si bond lengths. In the fourth Ho site, Ho is bonded in a 5-coordinate geometry to seven Si atoms. There are five shorter (2.94 Å) and two longer (3.13 Å) Ho–Si bond lengths. Ge is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. Both Ge–Si bond lengths are 2.56 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Ge atoms.

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DOE OSTI2020

Materials Data on ScAgGe by Materials Project

ScAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Ag and five Ge atoms. There are two shorter (3.06 Å) and four longer (3.25 Å) Sc–Ag bond lengths. There are one shorter (2.90 Å) and four longer (2.91 Å) Sc–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Sc, two equivalent Ag, and four Ge atoms. Both Ag–Ag bond lengths are 3.05 Å. There are two shorter (2.64 Å) and two longer (2.69 Å) Ag–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Ag atoms.

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DOE OSTI2020

Materials Data on Mn2GaCo4Ge by Materials Project

Mn2Co4GaGe is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight Co, three equivalent Ga, and three equivalent Ge atoms. There are a spread of Mn–Co bond distances ranging from 2.47–2.49 Å. All Mn–Ga bond lengths are 2.85 Å. All Mn–Ge bond lengths are 2.88 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Ga, and one Ge atom. All Co–Ga bond lengths are 2.49 Å. The Co–Ge bond length is 2.46 Å. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ga, and three equivalent Ge atoms. The Co–Ga bond length is 2.50 Å. All Co–Ge bond lengths are 2.47 Å. In the third Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Ga, and one Ge atom. There are three shorter (2.47 Å) and one longer (2.48 Å) Co–Mn bond lengths. All Co–Ga bond lengths are 2.49 Å. The Co–Ge bond length is 2.46 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Co atoms. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Co atoms.

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DOE OSTI2020

Materials Data on Eu2Zn3Ge by Materials Project

Eu2Zn3Ge crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to ten Zn and two equivalent Ge atoms to form a mixture of face and edge-sharing EuZn10Ge2 cuboctahedra. There are a spread of Eu–Zn bond distances ranging from 3.21–3.27 Å. Both Eu–Ge bond lengths are 3.25 Å. In the second Eu site, Eu is bonded to eight Zn and four equivalent Ge atoms to form a mixture of face and edge-sharing EuZn8Ge4 cuboctahedra. There are four shorter (3.24 Å) and four longer (3.25 Å) Eu–Zn bond lengths. All Eu–Ge bond lengths are 3.26 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted single-bond geometry to six Eu, two Zn, and one Ge atom. There are one shorter (2.62 Å) and one longer (2.67 Å) Zn–Zn bond lengths. The Zn–Ge bond length is 2.60 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to six Eu, two equivalent Zn, and one Ge atom. The Zn–Ge bond length is 2.65 Å. Ge is bonded in a 3-coordinate geometry to six Eu and three Zn atoms.

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DOE OSTI2020

Materials Data on Mg19Ge5 by Materials Project

Mg19Ge5 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are four shorter (3.38 Å) and eight longer (3.39 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to eight Mg and four Ge atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Ge4 cuboctahedra. There are three shorter (2.87 Å) and three longer (2.89 Å) Mg–Mg bond lengths. There are a spread of Mg–Ge bond distances ranging from 3.37–3.39 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing MgMg9Ge3 cuboctahedra. All Mg–Mg bond lengths are 2.89 Å. All Mg–Ge bond lengths are 3.38 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to twelve Mg atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to twelve equivalent Mg atoms.

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DOE OSTI2020

Materials Data on Co3Ge2 by Materials Project

Co3Ge2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 11-coordinate geometry to five Co and six Ge atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.59 Å. There are three shorter (2.56 Å) and three longer (2.59 Å) Co–Ge bond lengths. In the second Co site, Co is bonded to six equivalent Co and five Ge atoms to form a mixture of distorted corner and face-sharing CoCo6Ge5 trigonal bipyramids. There are three shorter (2.27 Å) and two longer (2.44 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Co atoms. In the second Ge site, Ge is bonded in a 3-coordinate geometry to nine Co atoms.

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Materials Data on Ge7O23 by Materials Project

(Ge7O16)2(O2)7 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of seven water molecules and one Ge7O16 framework. In the Ge7O16 framework, there are two inequivalent Ge sites. In the first Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with three equivalent GeO4 tetrahedra and edges with three equivalent GeO6 octahedra. There is three shorter (1.83 Å) and three longer (2.03 Å) Ge–O bond length. In the second Ge site, Ge is bonded to four equivalent O atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Ge–O bond lengths are 1.76 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ge atoms.

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Materials Data on ScGeOs by Materials Project

ScOsGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Os and five Ge atoms. There are two shorter (2.96 Å) and four longer (3.01 Å) Sc–Os bond lengths. There are four shorter (2.75 Å) and one longer (2.81 Å) Sc–Ge bond lengths. Os is bonded in a 10-coordinate geometry to six equivalent Sc and four Ge atoms. There are two shorter (2.49 Å) and two longer (2.64 Å) Os–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Os atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGeRu by Materials Project

HfRuGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Ru and five Ge atoms. There are two shorter (2.95 Å) and four longer (3.09 Å) Hf–Ru bond lengths. There are four shorter (2.77 Å) and one longer (2.81 Å) Hf–Ge bond lengths. Ru is bonded in a 12-coordinate geometry to six equivalent Hf and four Ge atoms. There are two shorter (2.51 Å) and two longer (2.59 Å) Ru–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ru atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCuGe by Materials Project

ScCuGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to six equivalent Cu and five Ge atoms. There are two shorter (2.94 Å) and four longer (3.15 Å) Sc–Cu bond lengths. There are four shorter (2.79 Å) and one longer (2.81 Å) Sc–Ge bond lengths. Cu is bonded to six equivalent Sc, two equivalent Cu, and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing CuSc6Cu2Ge4 cuboctahedra. Both Cu–Cu bond lengths are 2.76 Å. There are two shorter (2.54 Å) and two longer (2.56 Å) Cu–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to three equivalent Sc and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Cu atoms.

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DOE OSTI2020

Materials Data on Gd2Al4CoGe2 by Materials Project

Gd2CoAl4Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 5-coordinate geometry to four equivalent Al and five equivalent Ge atoms. All Gd–Al bond lengths are 3.11 Å. There are four shorter (2.97 Å) and one longer (3.04 Å) Gd–Ge bond lengths. Co is bonded in a body-centered cubic geometry to eight Al atoms. All Co–Al bond lengths are 2.44 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, five equivalent Al, and two equivalent Ge atoms. Both Al–Co bond lengths are 2.44 Å. There are one shorter (2.57 Å) and four longer (2.93 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.80 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, five Al, and two equivalent Ge atoms. Both Al–Gd bond lengths are 3.11 Å. There are one shorter (2.57 Å) and four longer (2.93 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, five Al, and two equivalent Ge atoms. Both Al–Gd bond lengths are 3.11 Å. All Al–Al bond lengths are 2.93 Å. Both Al–Ge bond lengths are 2.80 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Gd and four equivalent Al atoms.

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DOE OSTI2020

Materials Data on Mn2SiNi2Ge by Materials Project

Mn2Ni2GeSi crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to six Ni, four equivalent Ge, and one Si atom. There are a spread of Mn–Ni bond distances ranging from 2.73–2.88 Å. There are two shorter (2.51 Å) and two longer (2.60 Å) Mn–Ge bond lengths. The Mn–Si bond length is 2.47 Å. In the second Mn site, Mn is bonded in a 11-coordinate geometry to six Ni, one Ge, and four equivalent Si atoms. There are a spread of Mn–Ni bond distances ranging from 2.71–2.78 Å. The Mn–Ge bond length is 2.53 Å. There are two shorter (2.50 Å) and two longer (2.59 Å) Mn–Si bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six Mn, two equivalent Ni, two equivalent Ge, and two equivalent Si atoms. Both Ni–Ni bond lengths are 2.62 Å. Both Ni–Ge bond lengths are 2.35 Å. There are one shorter (2.24 Å) and one longer (2.30 Å) Ni–Si bond lengths. In the second Ni site, Ni is bonded to six Mn, two equivalent Ni, two equivalent Ge, and two equivalent Si atoms to form a mixture of distorted corner and face-sharing NiMn6Si2Ni2Ge2 cuboctahedra. There are one shorter (2.33 Å) and one longer (2.38 Å) Ni–Ge bond lengths. Both Ni–Si bond lengths are 2.27 Å. Ge is bonded in a 9-coordinate geometry to five Mn and four Ni atoms. Si is bonded in a 9-coordinate geometry to five Mn and four Ni atoms.

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DOE OSTI2020

Materials Data on EuNi9Ge4 by Materials Project

EuNi9Ge4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to sixteen Ni and eight equivalent Ge atoms. There are eight shorter (3.26 Å) and eight longer (3.43 Å) Eu–Ni bond lengths. All Eu–Ge bond lengths are 3.32 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Eu, six Ni, and four equivalent Ge atoms to form a mixture of distorted corner and face-sharing NiEu2Ni6Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.42–2.60 Å. There are two shorter (2.54 Å) and two longer (2.61 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Eu, three Ni, and four equivalent Ge atoms. The Ni–Ni bond length is 2.57 Å. There are two shorter (2.39 Å) and two longer (2.51 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form a mixture of corner and face-sharing NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.45 Å. Ge is bonded in a 12-coordinate geometry to two equivalent Eu and nine Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGeRh by Materials Project

HfRhGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Rh and five Ge atoms. There are two shorter (2.94 Å) and four longer (3.13 Å) Hf–Rh bond lengths. There are four shorter (2.79 Å) and one longer (2.80 Å) Hf–Ge bond lengths. Rh is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Rh, and four Ge atoms. Both Rh–Rh bond lengths are 2.86 Å. There are two shorter (2.54 Å) and two longer (2.56 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTmGe by Materials Project

LiTmGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted corner and edge-sharing LiGe4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.73 Å) Li–Ge bond lengths. Tm is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.94 Å) and four longer (2.97 Å) Tm–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Tm atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrNi9Ge4 by Materials Project

PrNi9Ge4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to sixteen Ni and eight equivalent Ge atoms. There are eight shorter (3.25 Å) and eight longer (3.40 Å) Pr–Ni bond lengths. All Pr–Ge bond lengths are 3.31 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Pr, three Ni, and four equivalent Ge atoms. There are one shorter (2.55 Å) and two longer (2.57 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.37–2.51 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form a mixture of corner and face-sharing NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. All Ni–Ge bond lengths are 2.43 Å. In the third Ni site, Ni is bonded to two equivalent Pr, six Ni, and four equivalent Ge atoms to form a mixture of distorted corner and face-sharing NiPr2Ni6Ge4 cuboctahedra. There are two shorter (2.42 Å) and one longer (2.58 Å) Ni–Ni bond lengths. There are two shorter (2.53 Å) and two longer (2.59 Å) Ni–Ge bond lengths. Ge is bonded in a 12-coordinate geometry to two equivalent Pr and nine Ni atoms.

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DOE OSTI2020

Materials Data on HfGeOs by Materials Project

HfOsGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Os and five Ge atoms. There are two shorter (2.96 Å) and four longer (3.10 Å) Hf–Os bond lengths. There are four shorter (2.78 Å) and one longer (2.81 Å) Hf–Ge bond lengths. Os is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Os, and four Ge atoms. Both Os–Os bond lengths are 2.87 Å. There are two shorter (2.53 Å) and two longer (2.59 Å) Os–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Os atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge7HO20 by Materials Project

Ge7HO16(O2)2 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of four water molecules and one Ge7HO16 framework. In the Ge7HO16 framework, there are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a tetrahedral geometry to four equivalent O atoms. All Ge–O bond lengths are 1.76 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six O atoms. There is three shorter (1.79 Å) and three longer (2.16 Å) Ge–O bond length. H is bonded in a tetrahedral geometry to four equivalent O atoms. All H–O bond lengths are 1.50 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Ge and one H atom.

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