Materials Data on SrSi3Ni by Materials Project

Abstract

SrNiSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded to twelve Si+1.33- atoms to form a mixture of face, edge, and corner-sharing SrSi12 cuboctahedra. There are a spread of Sr–Si bond distances ranging from 3.11–3.26 Å. Ni2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are four shorter (2.34 Å) and one longer (2.40 Å) Ni–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four equivalent Sr2+, one Ni2+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.59 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four equivalent Sr2+, two equivalent Ni2+, and two equivalent Si+1.33- atoms.