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DOE OSTI2020

Materials Data on CeY(GePt)4 by Materials Project

CeY(PtGe)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ce is bonded in a 2-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Ce–Pt bond distances ranging from 3.24–3.40 Å. There are a spread of Ce–Ge bond distances ranging from 3.23–3.36 Å. Y is bonded in a 8-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.23–3.41 Å. There are a spread of Y–Ge bond distances ranging from 3.22–3.42 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent Y and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.43–2.52 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 2.46–2.53 Å. In the third Pt site, Pt is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Y, and four Ge atoms. There are one shorter (2.55 Å) and three longer (2.56 Å) Pt–Ge bond lengths. In the fourth Pt site, Pt is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Y, and four Ge atoms. There are one shorter (2.55 Å) and three longer (2.56 Å) Pt–Ge bond lengths. 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 Y, and four Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Y, and four Pt atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Y 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↗
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Materials Data on Mg5Ge by Materials Project

Mg5Ge crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent Ge atoms to form distorted MgMg9Ge3 cuboctahedra that share corners with six equivalent GeMg12 cuboctahedra, corners with twelve MgMg9Ge3 cuboctahedra, edges with eighteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are three shorter (3.13 Å) and two longer (3.14 Å) Mg–Mg bond lengths. All Mg–Ge bond lengths are 3.13 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Ge atoms to form distorted MgMg9Ge3 cuboctahedra that share corners with six equivalent GeMg12 cuboctahedra, corners with twelve MgMg9Ge3 cuboctahedra, edges with eighteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. All Mg–Ge bond lengths are 3.13 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg9Ge3 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are two shorter (3.10 Å) and one longer (3.18 Å) Mg–Mg bond lengths. Both Mg–Ge bond lengths are 3.11 Å. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg9Ge3 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. Both Mg–Ge bond lengths are 3.11 Å. In the eighth Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg9Ge3 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the ninth Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg9Ge3 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the tenth Mg site, Mg is bonded to nine Mg and three equivalent Ge atoms to form distorted MgMg9Ge3 cuboctahedra that share corners with six equivalent GeMg12 cuboctahedra, corners with twelve MgMg9Ge3 cuboctahedra, edges with eighteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.14 Å. All Mg–Ge bond lengths are 3.13 Å. Ge is bonded to twelve Mg atoms to form GeMg12 cuboctahedra that share corners with six equivalent GeMg12 cuboctahedra, corners with twelve MgMg9Ge3 cuboctahedra, edges with six equivalent GeMg12 cuboctahedra, edges with twelve MgMg10Ge2 cuboctahedra, and faces with twenty MgMg10Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Eu2Co5Ge3 by Materials Project

Eu2Co5Ge3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to twelve Co and four equivalent Ge atoms. There are a spread of Eu–Co bond distances ranging from 3.10–3.28 Å. All Eu–Ge bond lengths are 3.14 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to eight Co and eight Ge atoms. All Eu–Co bond lengths are 3.29 Å. There are four shorter (3.16 Å) and four longer (3.18 Å) Eu–Ge bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to four Eu, six Co, and two equivalent Ge atoms. There are two shorter (2.33 Å) and four longer (2.84 Å) Co–Co bond lengths. Both Co–Ge bond lengths are 2.36 Å. In the second Co site, Co is bonded to four Eu and four Ge atoms to form a mixture of distorted edge and face-sharing CoEu4Ge4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.38 Å) Co–Ge bond lengths. In the third Co site, Co is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Co, and one Ge atom. The Co–Ge bond length is 2.56 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.80 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Co, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Eu and five Co atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ho4SiGe3 by Materials Project

Ho4Ge3Si 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 six Ge and one Si atom. There are four shorter (2.96 Å) and two longer (3.21 Å) Ho–Ge bond lengths. The Ho–Si bond length is 2.95 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to five Ge and two equivalent Si atoms. There are one shorter (2.95 Å) and four longer (2.96 Å) Ho–Ge bond lengths. Both Ho–Si bond lengths are 3.17 Å. In the third Ho site, Ho is bonded in a 5-coordinate geometry to three Ge and four equivalent Si atoms. There are one shorter (2.95 Å) and two longer (3.17 Å) Ho–Ge bond lengths. All Ho–Si bond lengths are 2.96 Å. In the fourth Ho site, Ho is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.95–3.20 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to seven Ho and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.67 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to seven Ho and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. Both Ge–Si bond lengths are 2.63 Å. Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ni4Ge3P by Materials Project

La2Ni4Ge3P crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight Ni, four equivalent Ge, and four equivalent P atoms. There are four shorter (3.12 Å) and four longer (3.24 Å) La–Ni bond lengths. All La–Ge bond lengths are 3.24 Å. All La–P bond lengths are 3.22 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight Ni and eight Ge atoms. There are four shorter (3.25 Å) and four longer (3.26 Å) La–Ni bond lengths. There are four shorter (3.21 Å) and four longer (3.23 Å) La–Ge bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to four La, two equivalent Ge, and two equivalent P atoms. Both Ni–Ge bond lengths are 2.42 Å. Both Ni–P bond lengths are 2.31 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four La and four Ge atoms. There are two shorter (2.37 Å) and two longer (2.39 Å) Ni–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 La, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one P atom. The Ge–P bond length is 2.67 Å. P is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one Ge atom.

36 MATERIALS SCIENCE↗
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Materials Data on Dy5(Ge5Rh2)2 by Materials Project

Dy5(Rh2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Ge atoms. All Dy–Rh bond lengths are 3.23 Å. There are eight shorter (3.00 Å) and four longer (3.36 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded to four equivalent Rh and eight Ge atoms to form face-sharing DyGe8Rh4 cuboctahedra. All Dy–Rh bond lengths are 3.12 Å. There are a spread of Dy–Ge bond distances ranging from 2.96–3.13 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Rh and ten Ge atoms. All Dy–Rh bond lengths are 3.34 Å. There are a spread of Dy–Ge bond distances ranging from 3.25–3.34 Å. Rh is bonded in a 5-coordinate geometry to five Dy 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 Dy, 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 Dy, 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 Dy and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
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Materials Data on HfScGe4 by Materials Project

ScHfGe4 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sc is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.79–3.12 Å. Hf is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.79–3.13 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sc, two equivalent Hf, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Sc, four equivalent Hf, and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Hf, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.71 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Hf, and four equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10Ge7 by Materials Project

Nb10Ge7 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first 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 2.53–3.04 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 2.53–3.05 Å. In the third 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 2.53–2.98 Å. In the fourth 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 2.75–2.80 Å. In the fifth 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 2.76–2.79 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Nb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Nb atoms. In the third Ge site, Ge is bonded in an octahedral geometry to six Nb atoms. In the fourth Ge site, Ge is bonded in an octahedral geometry to six equivalent Nb atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to nine Nb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr5Mg19Ge12 by Materials Project

Sr5Mg19Ge12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to ten Mg and six Ge atoms. There are a spread of Sr–Mg bond distances ranging from 3.48–3.84 Å. There are four shorter (3.43 Å) and two longer (3.48 Å) Sr–Ge bond lengths. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Sr–Ge bond lengths are 3.41 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.85 Å) and four longer (3.14 Å) Mg–Ge bond lengths. In the second Mg site, Mg is bonded to two equivalent Sr and four Ge atoms to form MgSr2Ge4 tetrahedra that share corners with twelve MgSr2Ge4 tetrahedra, edges with two equivalent MgSrGe4 tetrahedra, and faces with four equivalent MgSr2Ge4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.74 Å) Mg–Ge bond lengths. In the third Mg site, Mg is bonded to two equivalent Sr and four Ge atoms to form a mixture of edge, face, and corner-sharing MgSr2Ge4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.76–2.84 Å. In the fourth Mg site, Mg is bonded to one Sr and four Ge atoms to form MgSrGe4 tetrahedra that share corners with ten MgSr2Ge4 tetrahedra, edges with three MgSr2Ge4 tetrahedra, and faces with three MgSrGe4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.73–2.84 Å. In the fifth Mg site, Mg is bonded in a trigonal planar geometry to six equivalent Sr and three equivalent Ge atoms. All Mg–Ge bond lengths are 2.56 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sr and seven Mg atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sr and five Mg atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sr and seven Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGeIr by Materials Project

LaIrGe is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to six Ir and six Ge atoms to form a mixture of edge and face-sharing LaGe6Ir6 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.31 Å) La–Ir bond lengths. There are two shorter (3.25 Å) and four longer (3.30 Å) La–Ge bond lengths. In the second La site, La is bonded to six Ir and six Ge atoms to form a mixture of edge and face-sharing LaGe6Ir6 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.31 Å) La–Ir bond lengths. There are two shorter (3.25 Å) and four longer (3.30 Å) La–Ge bond lengths. In the third La site, La is bonded to six Ir and six Ge atoms to form a mixture of edge and face-sharing LaGe6Ir6 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.31 Å) La–Ir bond lengths. There are two shorter (3.25 Å) and four longer (3.30 Å) La–Ge bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 3-coordinate geometry to six La and three Ge atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 3-coordinate geometry to six La and three equivalent Ge atoms. All Ir–La bond lengths are 3.31 Å. There are one shorter (2.45 Å) and two longer (2.47 Å) Ir–Ge bond lengths. In the third Ir site, Ir is bonded in a 3-coordinate geometry to six La and three Ge atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) Ir–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to six La and three Ir atoms. Both Ge–La bond lengths are 3.25 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six La and three Ir atoms. In the third Ge site, Ge is bonded in a 3-coordinate geometry to six La and three Ir atoms. The Ge–Ir bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Be3Ge5 by Materials Project

Sr4Be3Ge5 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to three equivalent Be and nine Ge atoms to form a mixture of edge and face-sharing SrBe3Ge9 cuboctahedra. All Sr–Be bond lengths are 3.26 Å. There are three shorter (3.26 Å) and six longer (3.41 Å) Sr–Ge bond lengths. In the second Sr site, Sr is bonded to six Be and six Ge atoms to form a mixture of edge and face-sharing SrBe6Ge6 cuboctahedra. There are three shorter (3.34 Å) and three longer (3.35 Å) Sr–Be bond lengths. All Sr–Ge bond lengths are 3.34 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded in a distorted trigonal planar geometry to six Sr and three equivalent Ge atoms. All Be–Ge bond lengths are 2.41 Å. In the second Be site, Be is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Ge atoms. All Be–Ge bond lengths are 2.41 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.41 Å. In the second Ge site, Ge is bonded in a distorted trigonal planar geometry to six Sr and three equivalent Be atoms. In the third Ge site, Ge is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Be atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Ge atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Y5(Ge5Rh2)2 by Materials Project

Y5(Rh2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Ge atoms. All Y–Rh bond lengths are 3.23 Å. There are eight shorter (3.00 Å) and four longer (3.36 Å) Y–Ge bond lengths. In the second Y site, Y is bonded to four equivalent Rh and eight Ge atoms to form face-sharing YGe8Rh4 cuboctahedra. All Y–Rh bond lengths are 3.13 Å. There are a spread of Y–Ge bond distances ranging from 2.96–3.13 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to four equivalent Rh and ten Ge atoms. All Y–Rh bond lengths are 3.35 Å. There are a spread of Y–Ge bond distances ranging from 3.25–3.35 Å. Rh is bonded in a 5-coordinate geometry to five Y 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 Y, 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 Y, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Y and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGe2 by Materials Project

SrGe2 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.23–3.52 Å. In the second Sr site, Sr is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.36–3.63 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to five Sr and three Ge atoms. There are two shorter (2.58 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to five Sr and three Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to five Sr and three Ge atoms. The Ge–Ge bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
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Materials Data on PrNiGe3 by Materials Project

PrNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Pr–Ni bond lengths are 3.24 Å. There are a spread of Pr–Ge bond distances ranging from 3.14–3.29 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Pr and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.36–2.39 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ni, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.96 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.49 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Pr, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Nd2Ge5Rh3 by Materials Project

Nd2Rh3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to seven Rh and ten Ge atoms. There are a spread of Nd–Rh bond distances ranging from 3.20–3.55 Å. There are a spread of Nd–Ge bond distances ranging from 3.03–3.32 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Nd and six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.53–2.72 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Nd and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.42–2.53 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Nd, three Rh, and two Ge atoms. There are one shorter (2.69 Å) and one longer (2.70 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Nd, three Rh, and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Nd, three Rh, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Ge4 by Materials Project

Yb5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three 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 2.97–3.14 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 3.08–3.70 Å. In the third Yb site, Yb is bonded to six Ge atoms to form distorted corner-sharing YbGe6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Yb–Ge bond distances ranging from 2.97–3.32 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Yb and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Yb and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Yb and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3(NbGe2)2 by Materials Project

Hf3(NbGe2)2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma 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 2.80–3.01 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.71–2.83 Å. Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.59–2.80 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Hf, four equivalent Nb, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Hf, three equivalent Nb, and one Ge atom. The Ge–Ge bond length is 2.78 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Nb, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Ti3Ge4 by Materials Project

Tb2Ti3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.59–2.78 Å. In the second Ti site, Ti is bonded to six Ge atoms to form corner-sharing TiGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–Ge bond distances ranging from 2.73–2.87 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tb, six Ti, and one Ge atom. The Ge–Ge bond length is 2.70 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four Ti, and one Ge atom. The Ge–Ge bond length is 2.79 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four Ti, and one Ge atom.

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