Materials Data on Sm2Fe17N by Materials Project

Abstract

Sm2Fe17N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to fourteen Fe and one N atom. There are a spread of Sm–Fe bond distances ranging from 3.05–3.31 Å. The Sm–N bond length is 2.49 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to eight Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. The Fe–N bond length is 1.87 Å. In the second Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with sixteen FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, an edgeedge with one NSm2Fe4 octahedra, and faces with fifteen FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.74 Å. In the third Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with twelve FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with eight FeSm2Fe10 cuboctahedra, and faces with twelve FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.47 Å) and two longer (2.61 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eighteen FeSm2Fe10 cuboctahedra, edges with six FeSm2Fe10 cuboctahedra, faces with fourteen FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. There are four shorter (2.47 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one N atom. There are two shorter (2.56 Å) and one longer (2.65 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.93 Å. In the sixth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with seventeen FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with seven FeSm2Fe10 cuboctahedra, faces with fourteen FeSm2Fe10 cuboctahedra, and a faceface with one NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are one shorter (2.53 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å. N is bonded to two equivalent Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with eighteen FeSm2Fe10 cuboctahedra, edges with four equivalent FeSm2Fe10 cuboctahedra, and faces with eight FeSm2Fe10 cuboctahedra.