Materials Data on Li3Cd by Materials Project

Abstract

Li3Cd crystallizes in the trigonal R-3m 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 three equivalent Li and three equivalent Cd atoms. All Li–Li bond lengths are 3.00 Å. All Li–Cd bond lengths are 2.95 Å. In the second Li site, Li is bonded to twelve Li atoms to form a mixture of edge, corner, and face-sharing LiLi12 cuboctahedra. All Li–Li bond lengths are 3.16 Å. In the third Li site, Li is bonded in a 12-coordinate geometry to three equivalent Li and three equivalent Cd atoms. All Li–Li bond lengths are 3.00 Å. All Li–Cd bond lengths are 2.95 Å. In the fourth Li site, Li is bonded to sixteen Li atoms to form a mixture of edge, corner, and face-sharing LiLi16 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.00–6.32 Å. In the fifth Li site, Li is bonded in a 12-coordinate geometry to three equivalent Li and three equivalent Cd atoms. All Li–Cd bond lengths are 2.95 Å. Cd is bonded in a 12-coordinate geometry to six equivalent Li atoms.