Materials Data on YVFe11H by Materials Project

Abstract

YVFe11H crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a distorted linear geometry to one V, ten Fe, and two equivalent H atoms. The Y–V bond length is 3.17 Å. There are a spread of Y–Fe bond distances ranging from 3.04–3.24 Å. Both Y–H bond lengths are 2.36 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 2.26–2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one H atom. There are four shorter (2.43 Å) and two longer (2.59 Å) Fe–Fe bond lengths. The Fe–H bond length is 1.92 Å. In the second Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent V, six Fe, and one H atom. There are four shorter (2.42 Å) and two longer (2.60 Å) Fe–Fe bond lengths. The Fe–H bond length is 1.94 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one V, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.62 Å. The Fe–H bond length is 1.90 Å. In the fourth Fe site, Fe is bonded to two equivalent Y, one V, and nine Fe atoms to form distorted FeY2VFe9 cuboctahedra that share corners with ten equivalent FeY2VFe9 cuboctahedra, corners with two equivalent HY2Fe4 octahedra, edges with four equivalent FeY2VFe9 cuboctahedra, faces with six equivalent FeY2VFe9 cuboctahedra, and faces with two equivalent HY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Fe–Fe bond distances ranging from 2.36–2.60 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one V and eight Fe atoms. All Fe–Fe bond lengths are 2.88 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. H is bonded to two equivalent Y and four Fe atoms to form HY2Fe4 octahedra that share corners with eight equivalent FeY2VFe9 cuboctahedra, corners with two equivalent HY2Fe4 octahedra, and faces with eight equivalent FeY2VFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.