Materials Data on Fe3Ni3B2 by Materials Project

Abstract

Fe3Ni3B2 is Cementite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.09–2.24 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.06–2.24 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are two shorter (2.08 Å) and one longer (2.29 Å) Fe–B bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.30 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent B atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Ni–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to four Fe and four Ni atoms. In the second B site, B is bonded in a 8-coordinate geometry to five Fe and three Ni atoms.