Materials Data on Th2CoSi3 by Materials Project

Abstract

Th2CoSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.03–3.12 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are eight shorter (3.14 Å) and two longer (3.22 Å) Th–Si bond lengths. Co4+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.27 Å) and two longer (2.32 Å) Co–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Th4+, two equivalent Co4+, and one Si4- atom. The Si–Si bond length is 2.39 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Th4+, one Co4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Th4+ and three Si4- atoms.