Materials Data on Th2Si3Ir by Materials Project

Abstract

Th2IrSi3 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 six shorter (3.16 Å) and two longer (3.17 Å) Th–Si bond lengths. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are eight shorter (3.18 Å) and two longer (3.21 Å) Th–Si bond lengths. Ir4+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.38 Å) and two longer (2.41 Å) Ir–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to six Th4+, two equivalent Ir4+, and one Si4- atom. The Si–Si bond length is 2.38 Å. In the second Si4- site, Si4- is bonded in a 1-coordinate geometry to six Th4+, one Ir4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.39 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Th4+ and three Si4- atoms.