Materials Data on YVFe11 by Materials Project
YFe11V crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to one V and nineteen Fe atoms. The Y–V bond length is 3.18 Å. There are a spread of Y–Fe bond distances ranging from 3.01–3.23 Å. V is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of V–Fe bond distances ranging from 2.27–2.85 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, one V, and nine Fe atoms to form distorted FeY2VFe9 cuboctahedra that share corners with twelve FeY2VFe9 cuboctahedra, edges with five FeY2Fe10 cuboctahedra, and faces with eight FeY2VFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with eight equivalent FeY2VFe9 cuboctahedra, edges with six FeY2Fe10 cuboctahedra, and faces with eight equivalent FeY2VFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.59–2.71 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, two equivalent V, and eight Fe atoms. There are two shorter (2.60 Å) and two longer (2.71 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, one V, and nine Fe atoms. All Fe–Fe bond lengths are 2.60 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Y, one V, and twelve Fe atoms. All Fe–Fe bond lengths are 2.87 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent V, and eleven Fe atoms. The Fe–Fe bond length is 2.38 Å.