Materials Data on CeThSi4 by Materials Project

Abstract

ThCeSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Th4+ is bonded to twelve Si2- atoms to form ThSi12 cuboctahedra that share edges with four equivalent ThSi12 cuboctahedra, edges with eight equivalent CeSi12 cuboctahedra, faces with four equivalent ThSi12 cuboctahedra, and faces with four equivalent CeSi12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.15 Å) Th–Si bond lengths. Ce4+ is bonded to twelve Si2- atoms to form CeSi12 cuboctahedra that share edges with four equivalent CeSi12 cuboctahedra, edges with eight equivalent ThSi12 cuboctahedra, faces with four equivalent ThSi12 cuboctahedra, and faces with four equivalent CeSi12 cuboctahedra. There are four shorter (3.13 Å) and eight longer (3.14 Å) Ce–Si bond lengths. There are three inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to two equivalent Th4+, four equivalent Ce4+, and three Si2- atoms. There are one shorter (2.35 Å) and two longer (2.37 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Ce4+, and three Si2- atoms. The Si–Si bond length is 2.39 Å. In the third Si2- site, Si2- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Ce4+, and three Si2- atoms. All Si–Th bond lengths are 3.15 Å. There are two shorter (2.37 Å) and one longer (2.39 Å) Si–Si bond lengths.