Materials Data on ZrCuSi2 by Materials Project

Abstract

ZrCuSi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr is bonded to four equivalent Cu and eight Si atoms to form distorted ZrCu4Si8 cuboctahedra that share corners with four equivalent ZrCu4Si8 cuboctahedra, edges with eight equivalent ZrCu4Si8 cuboctahedra, edges with eight equivalent CuZr4Cu4Si4 cuboctahedra, faces with four equivalent ZrCu4Si8 cuboctahedra, and faces with four equivalent CuZr4Cu4Si4 cuboctahedra. All Zr–Cu bond lengths are 3.04 Å. There are four shorter (2.76 Å) and four longer (2.82 Å) Zr–Si bond lengths. Cu is bonded to four equivalent Zr, four equivalent Cu, and four equivalent Si atoms to form CuZr4Cu4Si4 cuboctahedra that share corners with four equivalent CuZr4Cu4Si4 cuboctahedra, edges with eight equivalent ZrCu4Si8 cuboctahedra, faces with four equivalent ZrCu4Si8 cuboctahedra, and faces with eight equivalent CuZr4Cu4Si4 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. All Cu–Si bond lengths are 2.42 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Cu atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å.