Materials Data on Zr2Si4Ni3 by Materials Project

Abstract

Zr2Ni3Si4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Zr2+ is bonded in a 8-coordinate geometry to eight Si2- atoms. There are a spread of Zr–Si bond distances ranging from 2.80–3.05 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded in a 6-coordinate geometry to six Si2- atoms. There are four shorter (2.32 Å) and two longer (2.52 Å) Ni–Si bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a distorted pentagonal planar geometry to five Si2- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.39 Å. There are two inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to four equivalent Zr2+ and three Ni+1.33+ atoms. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to four equivalent Zr2+ and five Ni+1.33+ atoms.