Materials Data on Th2CuSi3 by Materials Project

Abstract

Th2CuSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to three equivalent Cu and nine Si atoms to form a mixture of edge and face-sharing ThCu3Si9 cuboctahedra. All Th–Cu bond lengths are 3.17 Å. There are six shorter (3.12 Å) and three longer (3.17 Å) Th–Si bond lengths. Cu is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Si atoms. All Cu–Si bond lengths are 2.39 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Si atoms. All Si–Si bond lengths are 2.39 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Cu atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Si atoms.