Materials Data on Fe2NiP by Materials Project

Abstract

Fe2NiP 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 2-coordinate geometry to five equivalent Ni and two equivalent P atoms. There are a spread of Fe–Ni bond distances ranging from 2.47–2.80 Å. There are one shorter (2.28 Å) and one longer (2.35 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded in a 4-coordinate geometry to three equivalent Ni and four equivalent P atoms. There are a spread of Fe–Ni bond distances ranging from 2.51–2.59 Å. There are a spread of Fe–P bond distances ranging from 2.26–2.30 Å. Ni is bonded in a 3-coordinate geometry to eight Fe, two equivalent Ni, and three equivalent P atoms. Both Ni–Ni bond lengths are 2.66 Å. There are a spread of Ni–P bond distances ranging from 2.21–2.37 Å. P is bonded in a 9-coordinate geometry to six Fe and three equivalent Ni atoms.