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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2CuGe by Materials Project

Li2CuGe is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six equivalent Cu and four equivalent Ge atoms to form distorted LiCu6Ge4 tetrahedra that share corners with six equivalent LiCu6Ge4 tetrahedra, edges with twelve equivalent LiCu4Ge6 tetrahedra, and faces with sixteen LiCu6Ge4 tetrahedra. All Li–Cu bond lengths are 2.98 Å. All Li–Ge bond lengths are 2.58 Å. In the second Li site, Li is bonded to four equivalent Cu and six equivalent Ge atoms to form distorted LiCu4Ge6 tetrahedra that share corners with six equivalent LiCu4Ge6 tetrahedra, edges with twelve equivalent LiCu6Ge4 tetrahedra, and faces with sixteen LiCu6Ge4 tetrahedra. All Li–Cu bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.98 Å. Cu is bonded in a 8-coordinate geometry to ten Li and four equivalent Ge atoms. All Cu–Ge bond lengths are 2.58 Å. Ge is bonded in a 4-coordinate geometry to ten Li and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2Ge by Materials Project

LiCu2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Cu and six equivalent Ge atoms. All Li–Cu bond lengths are 2.55 Å. All Li–Ge bond lengths are 2.94 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ge atoms. All Cu–Ge bond lengths are 2.55 Å. Ge is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuGe by Materials Project

Li2CuGe crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four equivalent Cu and four equivalent Ge atoms. There are a spread of Li–Cu bond distances ranging from 2.55–2.62 Å. There are a spread of Li–Ge bond distances ranging from 2.84–2.92 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four equivalent Cu and four equivalent Ge atoms. There are a spread of Li–Cu bond distances ranging from 2.83–2.92 Å. There are a spread of Li–Ge bond distances ranging from 2.54–2.64 Å. Cu is bonded in a 12-coordinate geometry to eight Li and four equivalent Ge atoms. There are two shorter (2.56 Å) and two longer (2.60 Å) Cu–Ge bond lengths. Ge is bonded in a 12-coordinate geometry to eight Li and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu3Ge by Materials Project

Li2Cu3Ge is Hexagonal Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to nine equivalent Cu and three equivalent Ge atoms. There are three shorter (2.84 Å) and six longer (2.90 Å) Li–Cu bond lengths. All Li–Ge bond lengths are 2.91 Å. Cu is bonded to six equivalent Li, four equivalent Cu, and two equivalent Ge atoms to form CuLi6Cu4Ge2 cuboctahedra that share corners with four equivalent GeLi6Cu6 cuboctahedra, corners with fourteen equivalent CuLi6Cu4Ge2 cuboctahedra, edges with six equivalent CuLi6Cu4Ge2 cuboctahedra, faces with six equivalent GeLi6Cu6 cuboctahedra, and faces with twelve equivalent CuLi6Cu4Ge2 cuboctahedra. All Cu–Cu bond lengths are 2.48 Å. Both Cu–Ge bond lengths are 2.44 Å. Ge is bonded to six equivalent Li and six equivalent Cu atoms to form GeLi6Cu6 cuboctahedra that share corners with six equivalent GeLi6Cu6 cuboctahedra, corners with twelve equivalent CuLi6Cu4Ge2 cuboctahedra, edges with six equivalent GeLi6Cu6 cuboctahedra, and faces with eighteen equivalent CuLi6Cu4Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5(CuGe)2 by Materials Project

Li5(CuGe)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four Li, three equivalent Cu, and four equivalent Ge atoms. There are one shorter (2.56 Å) and three longer (2.61 Å) Li–Li bond lengths. All Li–Cu bond lengths are 2.90 Å. There are three shorter (2.65 Å) and one longer (2.86 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to one Li, three equivalent Cu, and four equivalent Ge atoms. All Li–Cu bond lengths are 2.64 Å. There are one shorter (2.64 Å) and three longer (2.88 Å) Li–Ge bond lengths. In the third Li site, Li is bonded in a distorted linear geometry to six equivalent Li and two equivalent Cu atoms. Both Li–Cu bond lengths are 2.48 Å. Cu is bonded in a 4-coordinate geometry to seven Li and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.50 Å. Ge is bonded in a 8-coordinate geometry to eight Li and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗