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DOE OSTI2020

Materials Data on Sm(GeIr)2 by Materials Project

Sm(IrGe)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight Ir and eight Ge atoms. There are four shorter (3.23 Å) and four longer (3.37 Å) Sm–Ir bond lengths. All Sm–Ge bond lengths are 3.27 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.51 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Sm and five Ge atoms. There are one shorter (2.44 Å) and four longer (2.50 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd7In6Ni5Ge3 by Materials Project

Nd7Ni5In6Ge3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to three Ni, six In, and two equivalent Ge atoms. There are two shorter (2.98 Å) and one longer (3.10 Å) Nd–Ni bond lengths. There are a spread of Nd–In bond distances ranging from 3.36–3.47 Å. Both Nd–Ge bond lengths are 3.10 Å. In the second Nd site, Nd is bonded in a 11-coordinate geometry to three Ni, six In, and two equivalent Ge atoms. There are two shorter (3.03 Å) and one longer (3.15 Å) Nd–Ni bond lengths. There are a spread of Nd–In bond distances ranging from 3.34–3.48 Å. Both Nd–Ge bond lengths are 3.08 Å. In the third Nd site, Nd is bonded to six equivalent Ni and six equivalent Ge atoms to form face-sharing NdNi6Ge6 cuboctahedra. All Nd–Ni bond lengths are 3.25 Å. All Nd–Ge bond lengths are 3.14 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent In atoms. All Ni–In bond lengths are 2.78 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent In atoms. All Ni–In bond lengths are 2.78 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Nd, one In, and two equivalent Ge atoms. The Ni–In bond length is 2.73 Å. Both Ni–Ge bond lengths are 2.42 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Nd and three Ni atoms. In the second In site, In is bonded in a 9-coordinate geometry to six Nd, two equivalent Ni, and one Ge atom. The In–Ge bond length is 2.93 Å. Ge is bonded in a 9-coordinate geometry to six Nd, two equivalent Ni, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn10CuGe5 by Materials Project

Mn10CuGe5 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Ge atoms. All Mn–Ge bond lengths are 2.46 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to one Cu and five Ge atoms. The Mn–Cu bond length is 2.55 Å. There are a spread of Mn–Ge bond distances ranging from 2.49–2.76 Å. Cu is bonded in a distorted q6 geometry to eight equivalent Mn and two equivalent Ge atoms. Both Cu–Ge bond lengths are 2.41 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Mn atoms. In the second Ge site, Ge is bonded in a distorted q6 geometry to eight equivalent Mn and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4(GeO5)3 by Materials Project

Yb4(GeO5)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.23–2.50 Å. In the second Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent GeO4 tetrahedra, and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.14–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.89 Å) and four longer (1.94 Å) Ge–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Yb and two Ge atoms. In the second O site, O is bonded to two equivalent Yb and two equivalent Ge atoms to form distorted corner-sharing OYb2Ge2 tetrahedra. In the third O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a trigonal planar geometry to three Yb atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to two equivalent Yb and one O atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Yb and one Ge atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Yb and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Al3Ge4 by Materials Project

Ho2Al3Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ho–Ge bond distances ranging from 3.08–3.20 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ge atoms to form distorted corner-sharing AlGe6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are four shorter (2.58 Å) and two longer (2.76 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.53–2.85 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Ho and three Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ho and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge2W by Materials Project

WGe2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. W is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of W–Ge bond distances ranging from 2.59–2.88 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent W and four Ge atoms. There are two shorter (2.56 Å) and two longer (2.74 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 4-coordinate geometry to five equivalent W and two equivalent Ge atoms.

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DOE OSTI2020

Materials Data on Ca3Ge2Au9 by Materials Project

Ca3Au9Ge2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to twelve Au and three equivalent Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.17–3.63 Å. There are two shorter (3.21 Å) and one longer (3.39 Å) Ca–Ge bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight Au atoms. There are a spread of Ca–Au bond distances ranging from 3.10–3.30 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to two equivalent Ca, six Au, and one Ge atom. There are a spread of Au–Au bond distances ranging from 2.90–3.00 Å. The Au–Ge bond length is 2.78 Å. In the second Au site, Au is bonded in a 1-coordinate geometry to four Ca, five Au, and one Ge atom. There are one shorter (2.79 Å) and two longer (2.84 Å) Au–Au bond lengths. The Au–Ge bond length is 2.58 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are one shorter (2.93 Å) and one longer (3.04 Å) Au–Au bond lengths. Both Au–Ge bond lengths are 2.59 Å. In the fourth Au site, Au is bonded in a 1-coordinate geometry to four Ca, three Au, and one Ge atom. The Au–Ge bond length is 2.52 Å. In the fifth Au site, Au is bonded to four equivalent Ca and eight Au atoms to form face-sharing AuCa4Au8 cuboctahedra. Ge is bonded in a 4-coordinate geometry to three equivalent Ca and five Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaGe3 by Materials Project

GaGe3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ga is bonded in a body-centered cubic geometry to eight equivalent Ge atoms. All Ga–Ge bond lengths are 2.93 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to four equivalent Ga and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.93 Å. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Al3Ge4 by Materials Project

Pr2Al3Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to two equivalent Al and eight Ge atoms. Both Pr–Al bond lengths are 3.27 Å. There are a spread of Pr–Ge bond distances ranging from 3.14–3.26 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ge atoms to form distorted corner-sharing AlGe6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are four shorter (2.63 Å) and two longer (2.83 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 5-coordinate geometry to two equivalent Pr and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.55–2.90 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Pr and three Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(GeRh)2 by Materials Project

URh2Ge2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight Rh and eight Ge atoms. There are four shorter (3.19 Å) and four longer (3.35 Å) U–Rh bond lengths. There are four shorter (3.23 Å) and four longer (3.25 Å) U–Ge bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent U and four equivalent Ge atoms to form distorted RhU4Ge4 tetrahedra that share corners with twelve equivalent GeU4Rh4 tetrahedra, edges with two equivalent GeU4Rh4 tetrahedra, edges with four equivalent RhU4Ge4 tetrahedra, and faces with four equivalent RhU4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent U and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.49 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent U and four equivalent Rh atoms to form distorted GeU4Rh4 tetrahedra that share corners with twelve equivalent RhU4Ge4 tetrahedra, edges with two equivalent RhU4Ge4 tetrahedra, edges with four equivalent GeU4Rh4 tetrahedra, and faces with four equivalent GeU4Rh4 tetrahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U and five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6Ni16Ge7 by Materials Project

Ni16Mn6Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a 4-coordinate geometry to four equivalent Mn, eight Ni, and four equivalent Ge atoms. All Mn–Mn bond lengths are 2.33 Å. There are four shorter (2.62 Å) and four longer (3.23 Å) Mn–Ni bond lengths. All Mn–Ge bond lengths are 3.03 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Mn and three equivalent Ge atoms. All Ni–Ge bond lengths are 2.29 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Mn and four Ge atoms. There are one shorter (2.29 Å) and three longer (2.48 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Mn and eight Ni atoms. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(GePt)2 by Materials Project

Tb(PtGe)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Tb–Pt bond distances ranging from 3.24–3.40 Å. There are a spread of Tb–Ge bond distances ranging from 3.21–3.36 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.43–2.51 Å. In the second Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb and five Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7Ge4 by Materials Project

Fe7Ge4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to six Fe and five Ge atoms. There are two shorter (2.55 Å) and four longer (2.68 Å) Fe–Fe bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.43–2.52 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to eight Fe and six equivalent Ge atoms. Both Fe–Fe bond lengths are 2.48 Å. All Fe–Ge bond lengths are 2.93 Å. In the third Fe site, Fe is bonded to six Fe and six Ge atoms to form a mixture of distorted edge, face, and corner-sharing FeFe6Ge6 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. There are four shorter (2.51 Å) and two longer (2.64 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to ten Fe atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(GeIr)2 by Materials Project

Tb(IrGe)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight Ir and eight Ge atoms. There are four shorter (3.20 Å) and four longer (3.36 Å) Tb–Ir bond lengths. There are four shorter (3.24 Å) and four longer (3.26 Å) Tb–Ge bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.50 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.50 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(Ge2Rh3)2 by Materials Project

Sm(Rh3Ge2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded to six equivalent Rh and six equivalent Ge atoms to form face-sharing SmGe6Rh6 cuboctahedra. All Sm–Rh bond lengths are 3.17 Å. All Sm–Ge bond lengths are 3.14 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.50 Å) and four longer (2.57 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Sm and four Ge atoms. There are two shorter (2.49 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 nine Rh atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Sm and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCoNiGe2 by Materials Project

UCoNiGe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent Co, four equivalent Ni, and eight Ge atoms. All U–Co bond lengths are 3.15 Å. All U–Ni bond lengths are 3.14 Å. There are four shorter (3.10 Å) and four longer (3.18 Å) U–Ge bond lengths. Co is bonded in a 9-coordinate geometry to four equivalent U and five Ge atoms. There are one shorter (2.32 Å) and four longer (2.38 Å) Co–Ge bond lengths. Ni is bonded in a 4-coordinate geometry to four equivalent U and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent U and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, one Co, and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(GePt)2 by Materials Project

U(PtGe)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to eight Pt and eight Ge atoms. There are four shorter (3.28 Å) and four longer (3.33 Å) U–Pt bond lengths. There are four shorter (3.26 Å) and four longer (3.33 Å) U–Ge bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent U and four equivalent Ge atoms to form distorted PtU4Ge4 tetrahedra that share corners with twelve equivalent GeU4Pt4 tetrahedra, edges with two equivalent GeU4Pt4 tetrahedra, edges with four equivalent PtU4Ge4 tetrahedra, and faces with four equivalent PtU4Ge4 tetrahedra. All Pt–Ge bond lengths are 2.55 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent U and five Ge atoms. There are one shorter (2.41 Å) and four longer (2.51 Å) Pt–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent U and four equivalent Pt atoms to form distorted GeU4Pt4 tetrahedra that share corners with twelve equivalent PtU4Ge4 tetrahedra, edges with two equivalent PtU4Ge4 tetrahedra, edges with four equivalent GeU4Pt4 tetrahedra, and faces with four equivalent GeU4Pt4 tetrahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U and five Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InGe3 by Materials Project

InGe3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. In is bonded in a body-centered cubic geometry to eight equivalent Ge atoms. All In–Ge bond lengths are 3.03 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to four equivalent In and four equivalent Ge atoms. All Ge–Ge bond lengths are 3.03 Å. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ge atoms.

36 MATERIALS SCIENCE↗