Materials Data on Sm3Co6Sn5 by Materials Project

Abstract

Sm3Co6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to six Co and eight Sn atoms. There are two shorter (3.01 Å) and four longer (3.24 Å) Sm–Co bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.15–3.32 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Co and eight equivalent Sn atoms. All Sm–Co bond lengths are 3.00 Å. All Sm–Sn bond lengths are 3.47 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to three Sm, three Co, and four Sn atoms. There are two shorter (2.55 Å) and one longer (2.66 Å) Co–Co bond lengths. There are a spread of Co–Sn bond distances ranging from 2.58–2.78 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to two equivalent Sm, four equivalent Co, and four Sn atoms. There are two shorter (2.59 Å) and two longer (2.92 Å) Co–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to five Sm, four Co, and one Sn atom. The Sn–Sn bond length is 3.15 Å. In the second Sn site, Sn is bonded to four equivalent Sm and eight Co atoms to form face-sharing SnSm4Co8 cuboctahedra.