Materials Data on CeCoSi3 by Materials Project

Abstract

CeCoSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce3+ is bonded to twelve Si+1.33- atoms to form a mixture of edge, face, and corner-sharing CeSi12 cuboctahedra. There are a spread of Ce–Si bond distances ranging from 2.99–3.21 Å. Co1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.25 Å) and four longer (2.26 Å) Co–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 Ce3+, one Co1+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.58 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four equivalent Ce3+, two equivalent Co1+, and two equivalent Si+1.33- atoms.