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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 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↗