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DOE OSTI2020

Materials Data on Sc2V3Ge4 by Materials Project

Sc2V3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.69–2.88 Å. There are two inequivalent V sites. In the first V site, V is bonded to six Ge atoms to form distorted corner-sharing VGe6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–Ge bond distances ranging from 2.57–2.69 Å. In the second V site, V is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of V–Ge bond distances ranging from 2.49–2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc, four V, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sc, six V, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc, four V, and one Ge atom. The Ge–Ge bond length is 2.66 Å.

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Materials Data on U2Nb3Ge4 by Materials Project

U2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of U–Ge bond distances ranging from 2.87–3.03 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six Ge atoms to form corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Nb–Ge bond distances ranging from 2.74–2.82 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 2.64–2.80 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, four Nb, and one Ge atom. The Ge–Ge bond length is 2.68 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent U, six Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, four Nb, and one Ge atom. The Ge–Ge bond length is 2.77 Å.

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Materials Data on Co5Ge7 by Materials Project

Co5Ge7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to five Ge atoms. There are one shorter (2.23 Å) and four longer (2.37 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.46–2.84 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a single-bond geometry to one Co and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.95 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to four equivalent Co and six Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.51–2.93 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to five Co and five Ge atoms. Both Ge–Ge bond lengths are 2.72 Å.

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Materials Data on K4Ge23 by Materials Project

K4Ge23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.55 Å) and twelve longer (3.65 Å) K–Ge bond lengths. In the second K site, K is bonded in a 12-coordinate geometry to twelve Ge atoms. There are eight shorter (3.75 Å) and four longer (3.93 Å) K–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent K and four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing GeK4Ge4 tetrahedra. All Ge–Ge bond lengths are 2.60 Å. In the second Ge site, Ge is bonded in a distorted pentagonal planar geometry to one K and four Ge atoms. There are one shorter (2.52 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three K and four Ge atoms. The Ge–Ge bond length is 2.64 Å.

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Materials Data on Re3Ge7 by Materials Project

Re3Ge7 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Re–Ge bond distances ranging from 2.57–2.90 Å. In the second Re site, Re is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Re–Ge bond distances ranging from 2.54–2.68 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to three equivalent Re and four equivalent Ge atoms. All Ge–Ge bond lengths are 3.05 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to five equivalent Re atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to three Re and three equivalent Ge atoms. There are one shorter (2.49 Å) and two longer (2.76 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 3-coordinate geometry to three Re and five Ge atoms.

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Materials Data on Yb2(ZnGe)3 by Materials Project

Yb2(ZnGe)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 10-coordinate geometry to six Zn and eight Ge atoms. There are a spread of Yb–Zn bond distances ranging from 3.08–3.26 Å. There are a spread of Yb–Ge bond distances ranging from 3.04–3.57 Å. In the second Yb site, Yb is bonded in a 6-coordinate geometry to five Zn and six Ge atoms. There are a spread of Yb–Zn bond distances ranging from 3.28–3.49 Å. There are a spread of Yb–Ge bond distances ranging from 3.02–3.14 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to five Yb, one Zn, and four Ge atoms. The Zn–Zn bond length is 2.67 Å. There are a spread of Zn–Ge bond distances ranging from 2.51–2.69 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to five Yb and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.49–2.78 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to one Yb, one Zn, and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.53–2.74 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two Zn, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Yb and six Zn atoms. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four Yb and four Zn atoms.

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Materials Data on LuNiGe by Materials Project

LuNiGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 2-coordinate geometry to five Ni and six Ge atoms. There are a spread of Lu–Ni bond distances ranging from 2.96–3.41 Å. There are two shorter (2.85 Å) and four longer (3.09 Å) Lu–Ge bond lengths. In the second Lu site, Lu is bonded in a 11-coordinate geometry to six Ni and five Ge atoms. There are a spread of Lu–Ni bond distances ranging from 2.81–3.16 Å. There are a spread of Lu–Ge bond distances ranging from 2.94–3.11 Å. In the third Lu site, Lu is bonded in a 2-coordinate geometry to six equivalent Ni and eight Ge atoms. All Lu–Ni bond lengths are 3.06 Å. There are a spread of Lu–Ge bond distances ranging from 2.85–3.28 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to five Lu, two equivalent Ni, and three Ge atoms. Both Ni–Ni bond lengths are 2.37 Å. There are two shorter (2.37 Å) and one longer (2.38 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Lu and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.35–2.54 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Lu and two equivalent Ni atoms. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Lu and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Lu and three Ni atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Lu, three equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.70 Å.

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Materials Data on Li(YbGe)4 by Materials Project

Yb4LiGe4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a T-shaped geometry to three Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.77–2.94 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.97–3.10 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.08–3.50 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Yb, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to seven Yb and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six Yb, and one Ge atom.

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Materials Data on LiFe6Ge5 by Materials Project

LiFe6Ge5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to six equivalent Fe and eight Ge atoms. All Li–Fe bond lengths are 3.09 Å. There are a spread of Li–Ge bond distances ranging from 2.53–2.91 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Li, four equivalent Fe, and six Ge atoms to form a mixture of distorted corner, edge, and face-sharing FeLi2Fe4Ge6 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.46–2.62 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five Ge atoms. 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 three equivalent Li and six Fe atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li and nine equivalent Fe atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six Fe atoms.

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Materials Data on La3Ge3Br2 by Materials Project

La3Ge3Br2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to eight Ge and one Br atom. There are a spread of La–Ge bond distances ranging from 3.22–3.31 Å. The La–Br bond length is 3.18 Å. In the second La site, La is bonded in a 8-coordinate geometry to four Ge and four Br atoms. There are two shorter (3.11 Å) and two longer (3.19 Å) La–Ge bond lengths. There are a spread of La–Br bond distances ranging from 3.04–3.20 Å. In the third La site, La is bonded in a 7-coordinate geometry to six Ge and three equivalent Br atoms. There are a spread of La–Ge bond distances ranging from 3.16–3.44 Å. There are two shorter (3.21 Å) and one longer (3.40 Å) La–Br bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to four La atoms. In the second Br site, Br is bonded to four La atoms to form a mixture of distorted corner and edge-sharing BrLa4 tetrahedra.

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Materials Data on Yb4MgGe4 by Materials Project

MgYb4Ge4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a distorted T-shaped geometry to three Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.77–2.90 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.95–3.08 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.05–3.50 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Yb, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to seven Yb and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Yb, and one Ge atom.

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DOE OSTI2020

Materials Data on SmNiGe3 by Materials Project

SmNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Sm–Ni bond lengths are 3.20 Å. There are a spread of Sm–Ge bond distances ranging from 3.11–3.25 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Sm and five Ge atoms. There are one shorter (2.33 Å) and four longer (2.37 Å) Ni–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Sm, two equivalent Ni, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.93 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Sm, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Sm, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.49 Å.

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DOE OSTI2020

Materials Data on YNiGe3 by Materials Project

YNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Y–Ni bond lengths are 3.17 Å. There are a spread of Y–Ge bond distances ranging from 3.08–3.21 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Y and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.30–2.36 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Ni, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.90 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Y, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.52 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.49 Å.

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Materials Data on TmNiGe3 by Materials Project

TmNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tm is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Tm–Ni bond lengths are 3.13 Å. There are a spread of Tm–Ge bond distances ranging from 3.06–3.18 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Tm and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.27–2.35 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Tm, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.49 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Ni, and five Ge atoms. There are one shorter (2.47 Å) and four longer (2.88 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.48 Å.

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Materials Data on Sc2Ge4Mo3 by Materials Project

Sc2Mo3Ge4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.74–2.95 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mo–Ge bond distances ranging from 2.61–2.77 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mo–Ge bond distances ranging from 2.55–2.69 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc, four Mo, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sc, six Mo, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc, four Mo, and one Ge atom.

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Materials Data on Li(ErGe)4 by Materials Project

Li(ErGe)4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.68–3.13 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.83–3.01 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.95–3.35 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Er, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Er, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Li, seven Er, and one Ge atom. The Ge–Ge bond length is 2.66 Å.

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Materials Data on Li(PrGe)4 by Materials Project

Li(PrGe)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a T-shaped geometry to three Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.83–3.00 Å. There are two inequivalent Pr sites. In the first 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 3.09–3.71 Å. In the second 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 3.00–3.15 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Pr, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to seven Pr and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six Pr, and one Ge atom.

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Materials Data on Lu4MgGe4 by Materials Project

MgLu4Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded to five Ge atoms to form distorted corner-sharing MgGe5 square pyramids. There are a spread of Mg–Ge bond distances ranging from 2.72–3.09 Å. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.79–3.01 Å. In the second Lu site, Lu is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.92–3.20 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Lu, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Mg, six Lu, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Lu, and one Ge atom. The Ge–Ge bond length is 2.75 Å.

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