Materials Data on Y2Fe14B by Materials Project

Y2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.19 Å. In the second Y site, Y is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Y–Fe bond distances ranging from 3.04–3.36 Å. The Y–B bond length is 2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with ten FeY2Fe10 cuboctahedra, edges with two FeY3Fe9 cuboctahedra, and faces with eleven FeY2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.64 Å. In the second Fe site, Fe is bonded to three Y and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeY3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.77 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two Y and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.69–2.74 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Y, seven Fe, and one B atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.07 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Y, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixth Fe site, Fe is bonded to four Y and eight Fe atoms to form FeY4Fe8 cuboctahedra that share corners with twenty FeY2Fe10 cuboctahedra and faces with twelve FeY3Fe9 cuboctahedra. B is bonded in a 6-coordinate geometry to one Y and six Fe atoms.