Materials Data on Zr3(Cu2Si3)2 by Materials Project

Abstract

Zr3Cu4Si6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si+2.67- atoms. All Zr–Si bond lengths are 2.88 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Si+2.67- atoms. There are four shorter (2.77 Å) and four longer (2.83 Å) Zr–Si bond lengths. Cu1+ is bonded to four Si+2.67- atoms to form a mixture of edge and corner-sharing CuSi4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.44 Å) Cu–Si bond lengths. There are three inequivalent Si+2.67- sites. In the first Si+2.67- site, Si+2.67- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Si+2.67- atoms. All Si–Si bond lengths are 2.64 Å. In the second Si+2.67- site, Si+2.67- is bonded in a 9-coordinate geometry to four equivalent Zr4+, four equivalent Cu1+, and one Si+2.67- atom. The Si–Si bond length is 2.30 Å. In the third Si+2.67- site, Si+2.67- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Cu1+ atoms.