DOI: 10.17188/1682674
title: Materials Data on Sm2Fe5Co12C by Materials Project

description: Sm2Fe5Co12C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to four Fe, ten Co, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.07–3.33 Å. There are a spread of Sm–Co bond distances ranging from 2.99–3.28 Å. The Sm–C bond length is 2.54 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to one Sm, four Fe, and nine Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.35–2.62 Å. There are a spread of Fe–Co bond distances ranging from 2.62–2.69 Å. In the second Fe site, Fe is bonded to two equivalent Sm, two equivalent Fe, and eight Co atoms to form distorted FeSm2Fe2Co8 cuboctahedra that share corners with four equivalent FeSm2Fe2Co8 cuboctahedra, corners with four equivalent CoSm3Fe3Co6 cuboctahedra, corners with two equivalent CSm2Co4 octahedra, edges with four equivalent CoSm3Fe3Co6 cuboctahedra, faces with four equivalent FeSm2Fe2Co8 cuboctahedra, and faces with four equivalent CoSm3Fe3Co6 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.39 Å) and four longer (2.43 Å) Fe–Co bond lengths. In the third Fe site, Fe is bonded to two equivalent Sm, two equivalent Fe, and eight Co atoms to form distorted FeSm2Fe2Co8 cuboctahedra that share corners with four FeSm2Fe2Co8 cuboctahedra, corners with eight equivalent CoSm3Fe3Co6 cuboctahedra, edges with four equivalent CoSm3Fe3Co6 cuboctahedra, faces with four FeSm2Fe2Co8 cuboctahedra, faces with four equivalent CoSm3Fe3Co6 cuboctahedra, and faces with two equivalent CSm2Co4 octahedra. There are a spread of Fe–Co bond distances ranging from 2.39–2.47 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a single-bond geometry to three Fe, four Co, and one C atom. All Co–Co bond lengths are 2.56 Å. The Co–C bond length is 1.84 Å. In the second Co site, Co is bonded to three equivalent Sm, three Fe, and six Co atoms to form distorted CoSm3Fe3Co6 cuboctahedra that share corners with five FeSm2Fe2Co8 cuboctahedra, corners with seven equivalent CoSm3Fe3Co6 cuboctahedra, corners with two equivalent CSm2Co4 octahedra, edges with three FeSm2Fe2Co8 cuboctahedra, edges with three equivalent CoSm3Fe3Co6 cuboctahedra, faces with three FeSm2Fe2Co8 cuboctahedra, faces with four equivalent CoSm3Fe3Co6 cuboctahedra, and a faceface with one CSm2Co4 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Co–Co bond distances ranging from 2.49–2.66 Å. In the third Co site, Co is bonded in a single-bond geometry to four Fe, four Co, and one C atom. Both Co–Co bond lengths are 2.41 Å. The Co–C bond length is 1.86 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, four Fe, and six Co atoms. The Co–Co bond length is 2.41 Å. C is bonded to two equivalent Sm and four Co atoms to form CSm2Co4 octahedra that share corners with two equivalent FeSm2Fe2Co8 cuboctahedra, corners with eight equivalent CoSm3Fe3Co6 cuboctahedra, faces with four equivalent FeSm2Fe2Co8 cuboctahedra, and faces with four equivalent CoSm3Fe3Co6 cuboctahedra.