Materials Data on Li2CaSi by Materials Project
Li2CaSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Ca2+ and four equivalent Si4- atoms to form a mixture of corner, edge, and face-sharing LiCa4Si4 tetrahedra. All Li–Ca bond lengths are 2.84 Å. All Li–Si bond lengths are 2.84 Å. Ca2+ is bonded in a 6-coordinate geometry to eight equivalent Li1+ and six equivalent Si4- atoms. All Ca–Si bond lengths are 3.28 Å. Si4- is bonded in a distorted body-centered cubic geometry to eight equivalent Li1+ and six equivalent Ca2+ atoms.
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