Materials Data on ThCoSi3 by Materials Project

Abstract

ThCoSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to five equivalent Co and twelve Si atoms. There are one shorter (3.21 Å) and four longer (3.33 Å) Th–Co bond lengths. There are a spread of Th–Si bond distances ranging from 3.04–3.23 Å. Co is bonded in a 5-coordinate geometry to five equivalent Th and five Si atoms. There are one shorter (2.27 Å) and four longer (2.29 Å) Co–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Th, one Co, and four equivalent Si atoms. All Si–Si bond lengths are 2.60 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Th, two equivalent Co, and two equivalent Si atoms.