Materials Data on ZrCuSiAs by Materials Project

Abstract

ZrCuSiAs is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to four equivalent Si4- and four equivalent As1- atoms. All Zr–Si bond lengths are 2.83 Å. All Zr–As bond lengths are 2.77 Å. Cu1+ is bonded to four equivalent As1- atoms to form a mixture of distorted edge and corner-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.52 Å. Si4- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Si4- atoms. All Si–Si bond lengths are 2.60 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Cu1+ atoms.