DOI: 10.17188/1747098
title: Materials Data on Li22Ge5 by Materials Project

description: Li22Ge5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are sixteen inequivalent Li sites. In the first Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ge atoms. All Li–Li bond lengths are 2.47 Å. All Li–Ge bond lengths are 2.89 Å. In the second Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.54 Å) and four longer (2.72 Å) Li–Li bond lengths. In the third Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.54 Å) and four longer (2.66 Å) Li–Li bond lengths. In the fourth Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ge atoms. All Li–Li bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.73 Å. In the fifth Li site, Li is bonded in a 11-coordinate geometry to eight Li and three equivalent Ge atoms. There are a spread of Li–Li bond distances ranging from 2.66–3.04 Å. All Li–Ge bond lengths are 3.11 Å. In the sixth Li site, Li is bonded in a 2-coordinate geometry to three Ge atoms. There are two shorter (2.70 Å) and one longer (3.02 Å) Li–Ge bond lengths. In the seventh Li site, Li is bonded in a distorted single-bond geometry to three Ge atoms. There are one shorter (2.70 Å) and two longer (3.07 Å) Li–Ge bond lengths. In the eighth Li site, Li is bonded in a 3-coordinate geometry to two Li and three equivalent Ge atoms. All Li–Ge bond lengths are 2.81 Å. In the ninth Li site, Li is bonded in a distorted linear geometry to one Li and two Ge atoms. There are one shorter (2.65 Å) and one longer (2.66 Å) Li–Ge bond lengths. In the tenth Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Ge atoms. All Li–Ge bond lengths are 2.78 Å. In the eleventh Li site, Li is bonded in a distorted bent 120 degrees geometry to two Ge atoms. There are one shorter (2.65 Å) and one longer (2.67 Å) Li–Ge bond lengths. In the twelfth Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Ge atoms. All Li–Ge bond lengths are 2.77 Å. In the thirteenth Li site, Li is bonded in a 4-coordinate geometry to one Li and four Ge atoms. There are one shorter (2.72 Å) and three longer (2.82 Å) Li–Ge bond lengths. In the fourteenth Li site, Li is bonded in a distorted single-bond geometry to three Ge atoms. There are one shorter (2.76 Å) and two longer (3.08 Å) Li–Ge bond lengths. In the fifteenth Li site, Li is bonded in a distorted single-bond geometry to one Li and one Ge atom. The Li–Ge bond length is 2.70 Å. In the sixteenth Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li and three Ge atoms. There are two shorter (2.79 Å) and one longer (2.96 Å) Li–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eleven Li atoms. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to eight Li atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to thirteen Li atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to thirteen Li atoms.