Materials Data on Li11Ge6 by Materials Project

Abstract

Li11Ge6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to seven Li and four Ge atoms. There are a spread of Li–Li bond distances ranging from 2.56–2.91 Å. There are a spread of Li–Ge bond distances ranging from 2.67–2.84 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to two Li and five Ge atoms. The Li–Li bond length is 2.97 Å. There are a spread of Li–Ge bond distances ranging from 2.62–3.00 Å. In the third Li site, Li is bonded in a 10-coordinate geometry to five Li and ten Ge atoms. There are two shorter (2.89 Å) and one longer (2.92 Å) Li–Li bond lengths. There are a spread of Li–Ge bond distances ranging from 3.00–3.09 Å. In the fourth Li site, Li is bonded in a 12-coordinate geometry to one Li and five Ge atoms. There are one shorter (2.65 Å) and four longer (2.78 Å) Li–Ge bond lengths. In the fifth Li site, Li is bonded in a distorted water-like geometry to four equivalent Li and two equivalent Ge atoms. Both Li–Ge bond lengths are 2.61 Å. In the sixth Li site, Li is bonded to four Ge atoms to form a mixture of distorted edge and corner-sharing LiGe4 tetrahedra. There are a spread of Li–Ge bond distances ranging from 2.76–2.84 Å. In the seventh Li site, Li is bonded in a 3-coordinate geometry to four Li and five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.67–2.84 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 11-coordinate geometry to eleven Li atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to eight Li and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the third Ge site, Ge is bonded in a 11-coordinate geometry to nine Li and two Ge atoms. The Ge–Ge bond length is 2.53 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Li and two Ge atoms. The Ge–Ge bond length is 2.46 Å.