Materials Data on LiSiB by Materials Project
LiBSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Li–Si bond lengths are 2.50 Å. B3+ is bonded to four equivalent Si4- atoms to form distorted corner-sharing BSi4 tetrahedra. All B–Si bond lengths are 2.17 Å. Si4- is bonded in a distorted q6 geometry to six equivalent Li1+ and four equivalent B3+ atoms.
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