Materials Data on Ca(FeSi)2 by Materials Project
CaFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Ca–Si bond lengths are 3.08 Å. Fe3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.29 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.62 Å.
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