Materials Data on ThCoSi by Materials Project

Abstract

ThCoSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are four inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Co and six equivalent Si atoms to form a mixture of face and edge-sharing ThCo6Si6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.16 Å) Th–Co bond lengths. There are four shorter (3.08 Å) and two longer (3.12 Å) Th–Si bond lengths. In the second Th site, Th is bonded to six Co and six equivalent Si atoms to form a mixture of face and edge-sharing ThCo6Si6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.16 Å) Th–Co bond lengths. There are four shorter (3.08 Å) and two longer (3.12 Å) Th–Si bond lengths. In the third Th site, Th is bonded to six Co and six equivalent Si atoms to form a mixture of face and edge-sharing ThCo6Si6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.16 Å) Th–Co bond lengths. There are four shorter (3.08 Å) and two longer (3.12 Å) Th–Si bond lengths. In the fourth Th site, Th is bonded to six Co and six equivalent Si atoms to form a mixture of face and edge-sharing ThCo6Si6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.16 Å) Th–Co bond lengths. There are four shorter (3.08 Å) and two longer (3.12 Å) Th–Si bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Th and three equivalent Si atoms. There are two shorter (2.32 Å) and one longer (2.34 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to six Th and three equivalent Si atoms. There are two shorter (2.32 Å) and one longer (2.34 Å) Co–Si bond lengths. In the third Co site, Co is bonded in a 9-coordinate geometry to six Th and three equivalent Si atoms. There are two shorter (2.32 Å) and one longer (2.34 Å) Co–Si bond lengths. Si is bonded in a 9-coordinate geometry to six Th and three Co atoms.