Materials Data on Fe5B2P by Materials Project

Abstract

Fe5PB2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Fe, three equivalent B, and two equivalent P atoms to form a mixture of distorted corner, edge, and face-sharing FeFe2B3P2 trigonal bipyramids. Both Fe–Fe bond lengths are 2.48 Å. There are two shorter (2.15 Å) and one longer (2.16 Å) Fe–B bond lengths. Both Fe–P bond lengths are 2.33 Å. In the second Fe site, Fe is bonded in a 4-coordinate geometry to eight equivalent Fe, four equivalent B, and two equivalent P atoms. All Fe–B bond lengths are 2.17 Å. Both Fe–P bond lengths are 2.58 Å. B is bonded in a 9-coordinate geometry to eight Fe and one B atom. The B–B bond length is 1.84 Å. P is bonded in a 10-coordinate geometry to ten Fe atoms.