Materials Data on LiGe by Materials Project

Abstract

Ge(Li) crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to four Li and eight Ge atoms. All Li–Li bond lengths are 2.87 Å. There are four shorter (2.72 Å) and four longer (2.88 Å) Li–Ge bond lengths. In the second Li site, Li is bonded to four Li and eight Ge atoms to form distorted LiLi4Ge8 cuboctahedra that share corners with four equivalent LiLi4Ge8 cuboctahedra, edges with eight LiLi4Ge8 cuboctahedra, edges with eight equivalent GeLi8Ge4 cuboctahedra, faces with two equivalent GeLi8Ge4 cuboctahedra, and faces with six equivalent LiLi4Ge8 cuboctahedra. Both Li–Li bond lengths are 2.70 Å. There are a spread of Li–Ge bond distances ranging from 2.86–2.89 Å. In the third Li site, Li is bonded to four Li and eight Ge atoms to form distorted LiLi4Ge8 cuboctahedra that share corners with four equivalent LiLi4Ge8 cuboctahedra, edges with eight equivalent LiLi4Ge8 cuboctahedra, edges with eight equivalent GeLi8Ge4 cuboctahedra, faces with two equivalent GeLi8Ge4 cuboctahedra, and faces with six LiLi4Ge8 cuboctahedra. There are two shorter (2.70 Å) and two longer (2.87 Å) Li–Li bond lengths. There are a spread of Li–Ge bond distances ranging from 2.86–2.89 Å. In the fourth Li site, Li is bonded to four Li and eight Ge atoms to form distorted LiLi4Ge8 cuboctahedra that share corners with four equivalent LiLi4Ge8 cuboctahedra, edges with eight equivalent LiLi4Ge8 cuboctahedra, edges with eight equivalent GeLi8Ge4 cuboctahedra, faces with two equivalent GeLi8Ge4 cuboctahedra, and faces with six LiLi4Ge8 cuboctahedra. Both Li–Li bond lengths are 2.70 Å. There are a spread of Li–Ge bond distances ranging from 2.86–2.89 Å. In the fifth Li site, Li is bonded to four Li and eight Ge atoms to form distorted LiLi4Ge8 cuboctahedra that share corners with four equivalent LiLi4Ge8 cuboctahedra, edges with eight equivalent LiLi4Ge8 cuboctahedra, edges with eight equivalent GeLi8Ge4 cuboctahedra, faces with two equivalent GeLi8Ge4 cuboctahedra, and faces with six LiLi4Ge8 cuboctahedra. There are two shorter (2.70 Å) and two longer (2.87 Å) Li–Li bond lengths. There are a spread of Li–Ge bond distances ranging from 2.86–2.89 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to eight Li and four Ge atoms to form distorted GeLi8Ge4 cuboctahedra that share corners with four equivalent GeLi8Ge4 cuboctahedra, edges with sixteen LiLi4Ge8 cuboctahedra, faces with four LiLi4Ge8 cuboctahedra, and faces with four equivalent GeLi8Ge4 cuboctahedra. All Ge–Ge bond lengths are 2.72 Å. In the second Ge site, Ge is bonded in a 12-coordinate geometry to eight Li and two equivalent Ge atoms. Both Ge–Li bond lengths are 2.86 Å. Both Ge–Ge bond lengths are 2.72 Å. In the third Ge site, Ge is bonded in a 12-coordinate geometry to eight Li and two equivalent Ge atoms. Both Ge–Li bond lengths are 2.72 Å. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to eight Li and two equivalent Ge atoms.