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DOE OSTI2020

Materials Data on LiPrGe by Materials Project

LiPrGe 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 edge and corner-sharing LiGe4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.90 Å) Li–Ge bond lengths. Pr is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (3.08 Å) and four longer (3.12 Å) Pr–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 Pr atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYbGe by Materials Project

LiYbGe 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 edge and corner-sharing LiGe4 tetrahedra. There are two shorter (2.77 Å) and two longer (2.80 Å) Li–Ge bond lengths. Yb is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (3.04 Å) and four longer (3.08 Å) Yb–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 Yb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGeRu by Materials Project

ScRuGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Ru and five Ge atoms. There are two shorter (2.98 Å) and four longer (3.01 Å) Sc–Ru bond lengths. There are four shorter (2.76 Å) and one longer (2.81 Å) Sc–Ge bond lengths. Ru 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 (2.66 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 Sc and three equivalent Ru atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAgGe by Materials Project

GdAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to six equivalent Ag and five Ge atoms. There are two shorter (3.23 Å) and four longer (3.38 Å) Gd–Ag bond lengths. There are one shorter (3.01 Å) and four longer (3.05 Å) Gd–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Gd, two equivalent Ag, and four Ge atoms. Both Ag–Ag bond lengths are 3.14 Å. There are two shorter (2.76 Å) and two longer (2.80 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 Gd and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScFeGe by Materials Project

ScFeGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to six equivalent Fe and five Ge atoms. There are two shorter (3.02 Å) and four longer (3.09 Å) Sc–Fe bond lengths. There are one shorter (2.74 Å) and four longer (2.77 Å) Sc–Ge bond lengths. Fe is bonded to six equivalent Sc, two equivalent Fe, and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing FeSc6Fe2Ge4 cuboctahedra. Both Fe–Fe bond lengths are 2.56 Å. There are two shorter (2.47 Å) and two longer (2.58 Å) Fe–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 Fe atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Te by Materials Project

(GeGeGe)Te is alpha Niobium phosphide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ge sheets oriented in the (0, 0, 1) direction and two GeTe sheets oriented in the (0, 0, 1) direction. In each Ge sheet, Ge is bonded in a square co-planar geometry to four equivalent Ge atoms. All Ge–Ge bond lengths are 2.92 Å. In each GeTe sheet, Ge is bonded in a square co-planar geometry to four equivalent Te atoms. All Ge–Te bond lengths are 2.92 Å. Te is bonded in a square co-planar geometry to four equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAgGe by Materials Project

YbAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 5-coordinate geometry to six equivalent Ag and five Ge atoms. There are two shorter (3.22 Å) and four longer (3.43 Å) Yb–Ag bond lengths. There are one shorter (3.02 Å) and four longer (3.05 Å) Yb–Ge bond lengths. Ag is bonded to six equivalent Yb, two equivalent Ag, and four Ge atoms to form a mixture of distorted face, edge, and corner-sharing AgYb6Ag2Ge4 cuboctahedra. Both Ag–Ag bond lengths are 2.99 Å. There are two shorter (2.74 Å) and two longer (2.80 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 Yb and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnNbGe by Materials Project

NbMnGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nb is bonded in a 5-coordinate geometry to five Ge atoms. There are four shorter (2.68 Å) and one longer (2.70 Å) Nb–Ge bond lengths. Mn is bonded to four Ge atoms to form a mixture of distorted corner and edge-sharing MnGe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.50 Å) Mn–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 Nb and three equivalent Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Nb and six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLuGe by Materials Project

LiLuGe 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 edge and corner-sharing LiGe4 tetrahedra. There are two shorter (2.69 Å) and two longer (2.71 Å) Li–Ge bond lengths. Lu is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.92 Å) and four longer (2.97 Å) Lu–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 Lu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6SnGe by Materials Project

Cu6SnGe crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form distorted CuCu8Sn2Ge2 cuboctahedra that share corners with four equivalent GeCu12 cuboctahedra, corners with fourteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent GeCu12 cuboctahedra, edges with four equivalent SnCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Sn2Ge2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.60–2.94 Å. Both Cu–Sn bond lengths are 2.71 Å. There are one shorter (2.63 Å) and one longer (2.69 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form distorted CuCu8Sn2Ge2 cuboctahedra that share corners with four equivalent SnCu12 cuboctahedra, corners with fourteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent SnCu12 cuboctahedra, edges with four equivalent GeCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Sn2Ge2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.60–2.94 Å. There are one shorter (2.72 Å) and one longer (2.77 Å) Cu–Sn bond lengths. Both Cu–Ge bond lengths are 2.62 Å. In the third Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form CuCu8Sn2Ge2 cuboctahedra that share corners with eight equivalent SnCu12 cuboctahedra, corners with ten CuCu8Sn2Ge2 cuboctahedra, edges with eighteen CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra. Both Cu–Sn bond lengths are 2.77 Å. Both Cu–Ge bond lengths are 2.63 Å. In the fourth Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form distorted CuCu8Sn2Ge2 cuboctahedra that share corners with eight equivalent GeCu12 cuboctahedra, corners with ten CuCu8Sn2Ge2 cuboctahedra, edges with eighteen CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, faces with four equivalent SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra. Both Cu–Sn bond lengths are 2.73 Å. Both Cu–Ge bond lengths are 2.77 Å. Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with two equivalent SnCu12 cuboctahedra, corners with sixteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent SnCu12 cuboctahedra, edges with four equivalent GeCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra. Ge is bonded to twelve Cu atoms to form GeCu12 cuboctahedra that share corners with two equivalent GeCu12 cuboctahedra, corners with sixteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent GeCu12 cuboctahedra, edges with four equivalent SnCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, faces with four equivalent SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeNi9Ge4 by Materials Project

CeNi9Ge4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ce 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 (3.38 Å) Ce–Ni bond lengths. All Ce–Ge bond lengths are 3.29 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Ce, six Ni, and four equivalent Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.76 Å. There are two shorter (2.37 Å) and two longer (2.51 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded to two equivalent Ce, six Ni, and four equivalent Ge atoms to form a mixture of distorted corner and face-sharing NiCe2Ni6Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.40–2.59 Å. There are two shorter (2.51 Å) and two longer (2.58 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 2.44 Å. Ge is bonded in a 12-coordinate geometry to two equivalent Ce and nine Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Al3Ge by Materials Project

Nd2Al3Ge is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to ten Al and two equivalent Ge atoms to form a mixture of face and edge-sharing NdAl10Ge2 cuboctahedra. There are a spread of Nd–Al bond distances ranging from 3.28–3.32 Å. Both Nd–Ge bond lengths are 3.29 Å. In the second Nd site, Nd is bonded to eight Al and four equivalent Ge atoms to form a mixture of face and edge-sharing NdAl8Ge4 cuboctahedra. There are a spread of Nd–Al bond distances ranging from 3.28–3.31 Å. All Nd–Ge bond lengths are 3.27 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six Nd and three Al atoms. There are two shorter (2.51 Å) and one longer (2.52 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to six Nd, one Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.52 Å. In the third Al site, Al is bonded in a distorted single-bond geometry to six Nd, two equivalent Al, and one Ge atom. The Al–Ge bond length is 2.49 Å. Ge is bonded in a distorted trigonal planar geometry to six Nd and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGePd by Materials Project

ScPdGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Pd and five Ge atoms. There are two shorter (2.97 Å) and four longer (3.18 Å) Sc–Pd bond lengths. There are four shorter (2.83 Å) and one longer (2.86 Å) Sc–Ge bond lengths. Pd is bonded in a 12-coordinate geometry to six equivalent Sc, two equivalent Pd, and four Ge atoms. Both Pd–Pd bond lengths are 2.91 Å. There are two shorter (2.59 Å) and two longer (2.60 Å) Pd–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 Pd atoms. In the second Ge site, Ge is bonded in a distorted q6 geometry to three equivalent Sc and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4Si3Ge by Materials Project

Tb4GeSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to one Ge and six Si atoms. The Tb–Ge bond length is 3.01 Å. There are four shorter (2.98 Å) and two longer (3.13 Å) Tb–Si bond lengths. In the second Tb site, Tb is bonded in a 5-coordinate geometry to two equivalent Ge and five Si atoms. Both Tb–Ge bond lengths are 3.19 Å. There are four shorter (2.97 Å) and one longer (3.01 Å) Tb–Si bond lengths. In the third Tb site, Tb is bonded in a 5-coordinate geometry to four equivalent Ge and three Si atoms. All Tb–Ge bond lengths are 2.98 Å. There are one shorter (3.01 Å) and two longer (3.19 Å) Tb–Si bond lengths. In the fourth Tb site, Tb is bonded in a 5-coordinate geometry to seven Si atoms. There are five shorter (2.98 Å) and two longer (3.14 Å) Tb–Si bond lengths. Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Si atoms. Both Ge–Si bond lengths are 2.58 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Tb and two equivalent Si atoms. Both Si–Si bond lengths are 2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Tb and two equivalent Si atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmMnGe2 by Materials Project

SmMnGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to five equivalent Mn and ten Ge atoms. There are one shorter (3.29 Å) and four longer (3.44 Å) Sm–Mn bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.18–3.29 Å. Mn is bonded in a 5-coordinate geometry to five equivalent Sm and five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.38–2.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to six equivalent Sm and one Mn atom. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(Co2Ge3)2 by Materials Project

Mg(Co2Ge3)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Mg is bonded to four equivalent Co and eight Ge atoms to form distorted corner-sharing MgCo4Ge8 cuboctahedra. All Mg–Co bond lengths are 2.89 Å. There are four shorter (2.95 Å) and four longer (3.09 Å) Mg–Ge bond lengths. Co is bonded in a 7-coordinate geometry to one Mg and six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.29–2.48 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one Mg and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Mg and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAgGe by Materials Project

SmAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to six equivalent Ag and five Ge atoms. There are two shorter (3.27 Å) and four longer (3.38 Å) Sm–Ag bond lengths. There are one shorter (2.99 Å) and four longer (3.08 Å) Sm–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Sm, two equivalent Ag, and four Ge atoms. Both Ag–Ag bond lengths are 3.17 Å. There are two shorter (2.77 Å) and two longer (2.82 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 Sm and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAgGe by Materials Project

TmAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to six equivalent Ag and five Ge atoms. There are two shorter (3.15 Å) and four longer (3.33 Å) Tm–Ag bond lengths. There are one shorter (2.97 Å) and four longer (2.99 Å) Tm–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Tm, two equivalent Ag, and four Ge atoms. Both Ag–Ag bond lengths are 3.11 Å. There are two shorter (2.71 Å) and two longer (2.75 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 Tm and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Ag atoms.

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