Materials Data on Fe3Ni3P2 by Materials Project

Abstract

Fe3Ni3P2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.50–2.79 Å. There are one shorter (2.26 Å) and one longer (2.37 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.49–2.80 Å. There are one shorter (2.30 Å) and one longer (2.34 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are two shorter (2.53 Å) and one longer (2.62 Å) Fe–Ni bond lengths. There are a spread of Fe–P bond distances ranging from 2.27–2.32 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to seven Fe, three Ni, and three P atoms. There are one shorter (2.52 Å) and two longer (2.68 Å) Ni–Ni bond lengths. There are a spread of Ni–P bond distances ranging from 2.22–2.36 Å. In the second Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are a spread of Ni–Ni bond distances ranging from 2.55–2.68 Å. There are a spread of Ni–P bond distances ranging from 2.21–2.35 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Ni–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms.