Materials Data on SmV2Fe10N by Materials Project

Abstract

SmV2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sm is bonded in a linear geometry to two equivalent V, ten Fe, and two equivalent N atoms. Both Sm–V bond lengths are 3.05 Å. There are two shorter (3.17 Å) and eight longer (3.23 Å) Sm–Fe bond lengths. Both Sm–N bond lengths are 2.39 Å. V is bonded in a 10-coordinate geometry to one Sm, one V, and twelve Fe atoms. The V–V bond length is 2.37 Å. There are a spread of V–Fe bond distances ranging from 2.61–2.88 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.44 Å) and two longer (2.68 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.95 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.46 Å) and two longer (2.59 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.89 Å. In the third Fe site, Fe is bonded to two equivalent Sm, two equivalent V, and eight Fe atoms to form distorted FeSm2V2Fe8 cuboctahedra that share corners with ten equivalent FeSm2V2Fe8 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four equivalent FeSm2V2Fe8 cuboctahedra, faces with six equivalent FeSm2V2Fe8 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.39 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.20 Å. N is bonded to two equivalent Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with eight equivalent FeSm2V2Fe8 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, and faces with eight equivalent FeSm2V2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.