Materials Data on Zr3Si2 by Materials Project
Zr3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.77 Å) and four longer (2.83 Å) Zr–Si bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Zr–Si bond lengths are 2.83 Å. Si4- is bonded in a 9-coordinate geometry to eight Zr+2.67+ and one Si4- atom. The Si–Si bond length is 2.47 Å.
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