Materials Data on Fe2NiB by Materials Project
Fe2NiB crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to three equivalent Ni and four equivalent B atoms. There are a spread of Fe–Ni bond distances ranging from 2.42–2.49 Å. There are a spread of Fe–B bond distances ranging from 2.15–2.19 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to five equivalent Ni and two equivalent B atoms. There are a spread of Fe–Ni bond distances ranging from 2.40–2.68 Å. There are one shorter (2.14 Å) and one longer (2.19 Å) Fe–B bond lengths. Ni is bonded in a 2-coordinate geometry to eight Fe, two equivalent Ni, and three equivalent B atoms. Both Ni–Ni bond lengths are 2.50 Å. There are a spread of Ni–B bond distances ranging from 2.09–2.37 Å. B is bonded in a 9-coordinate geometry to six Fe and three equivalent Ni atoms.