Materials Data on Zr2CuSi4 by Materials Project

Abstract

Zr2CuSi4 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded in a 8-coordinate geometry to eight Si2- atoms. There are four shorter (2.76 Å) and four longer (2.81 Å) Zr–Si bond lengths. In the second Zr+3.50+ site, Zr+3.50+ is bonded in a 10-coordinate geometry to ten Si2- atoms. There are a spread of Zr–Si bond distances ranging from 2.72–2.98 Å. Cu1+ is bonded to four equivalent Si2- atoms to form a mixture of distorted corner and edge-sharing CuSi4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Cu–Si bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 8-coordinate geometry to six equivalent Zr+3.50+ and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si2- site, Si2- is bonded in a 8-coordinate geometry to four Zr+3.50+ and four equivalent Si2- atoms. All Si–Si bond lengths are 2.61 Å. In the third Si2- site, Si2- is bonded in a 8-coordinate geometry to four Zr+3.50+ and four equivalent Si2- atoms. In the fourth Si2- site, Si2- is bonded in a 8-coordinate geometry to four equivalent Zr+3.50+ and four equivalent Cu1+ atoms.