Materials Data on Ti2Si by Materials Project
Si(Ti2) is half-Heusler-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to four equivalent Ti2+ and four equivalent Si4- atoms to form distorted edge-sharing TiTi4Si4 tetrahedra. All Ti–Ti bond lengths are 2.66 Å. All Ti–Si bond lengths are 2.66 Å. In the second Ti2+ site, Ti2+ is bonded in a distorted q6 geometry to four equivalent Ti2+ and six equivalent Si4- atoms. All Ti–Si bond lengths are 3.07 Å. Si4- is bonded in a 4-coordinate geometry to ten Ti2+ atoms.
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