Materials Data on DyV2Fe10N by Materials Project

Abstract

DyV2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a linear geometry to two equivalent V, ten Fe, and two equivalent N atoms. Both Dy–V bond lengths are 3.08 Å. There are two shorter (3.07 Å) and eight longer (3.25 Å) Dy–Fe bond lengths. Both Dy–N bond lengths are 2.37 Å. V is bonded in a 10-coordinate geometry to one Dy, one V, and twelve Fe atoms. The V–V bond length is 2.43 Å. There are a spread of V–Fe bond distances ranging from 2.61–2.92 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 (2.46 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 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 (2.45 Å) and two longer (2.66 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 Å. In the third Fe site, Fe is bonded to two equivalent Dy, two equivalent V, and eight Fe atoms to form distorted FeDy2V2Fe8 cuboctahedra that share corners with ten equivalent FeDy2V2Fe8 cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four equivalent FeDy2V2Fe8 cuboctahedra, faces with six equivalent FeDy2V2Fe8 cuboctahedra, and faces with two equivalent NDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.37 Å) and two longer (2.62 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Dy, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.38 Å. N is bonded to two equivalent Dy and four Fe atoms to form NDy2Fe4 octahedra that share corners with eight equivalent FeDy2V2Fe8 cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, and faces with eight equivalent FeDy2V2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.