DOE OSTI2020
Li2ZnGe crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 11-coordinate geometry to four Li, three equivalent Zn, and four Ge atoms. There are one shorter (2.76 Å) and three longer (2.84 Å) Li–Li bond lengths. All Li–Zn bond lengths are 2.81 Å. There are one shorter (2.74 Å) and three longer (2.85 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a 11-coordinate geometry to four Li, three equivalent Zn, and four equivalent Ge atoms. All Li–Li bond lengths are 2.86 Å. All Li–Zn bond lengths are 2.88 Å. There are one shorter (2.78 Å) and three longer (2.84 Å) Li–Ge bond lengths. In the third Li site, Li is bonded in a 11-coordinate geometry to four Li, three equivalent Zn, and four equivalent Ge atoms. There are one shorter (2.75 Å) and three longer (2.84 Å) Li–Li bond lengths. All Li–Zn bond lengths are 2.81 Å. There are one shorter (2.75 Å) and three longer (2.84 Å) Li–Ge bond lengths. In the fourth Li site, Li is bonded in a 11-coordinate geometry to four Li, three equivalent Zn, and four Ge atoms. All Li–Zn bond lengths are 2.88 Å. There are one shorter (2.76 Å) and three longer (2.84 Å) Li–Ge bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to six Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.49 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to six Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 11-coordinate geometry to eight Li and three equivalent Zn atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to eight Li and three equivalent Zn atoms.