Materials Data on Li3Sc by Materials Project
Li3Sc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to eight Li and four equivalent Sc atoms. There are a spread of Li–Li bond distances ranging from 3.01–3.22 Å. There are two shorter (3.09 Å) and two longer (3.12 Å) Li–Sc bond lengths. In the second Li site, Li is bonded in a 12-coordinate geometry to eight equivalent Li and four equivalent Sc atoms. There are two shorter (3.09 Å) and two longer (3.12 Å) Li–Sc bond lengths. Sc is bonded to twelve Li atoms to form a mixture of corner and face-sharing ScLi12 cuboctahedra.
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