Materials Data on Fe3NiP4 by Materials Project
Fe3NiP4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six P+2.75- atoms to form distorted FeP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent FeP6 octahedra, edges with six FeP6 octahedra, and faces with two equivalent NiP6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Fe–P bond distances ranging from 2.23–2.35 Å. In the second Fe3+ site, Fe3+ is bonded to six P+2.75- atoms to form distorted FeP6 octahedra that share corners with twelve FeP6 octahedra, edges with two equivalent FeP6 octahedra, edges with four equivalent NiP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Fe–P bond distances ranging from 2.25–2.37 Å. In the third Fe3+ site, Fe3+ is bonded to six P+2.75- atoms to form distorted FeP6 octahedra that share corners with four equivalent FeP6 octahedra, corners with eight equivalent NiP6 octahedra, edges with six FeP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Fe–P bond distances ranging from 2.17–2.30 Å. Ni2+ is bonded to six P+2.75- atoms to form distorted NiP6 octahedra that share corners with twelve FeP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent FeP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Ni–P bond distances ranging from 2.24–2.40 Å. There are four inequivalent P+2.75- sites. In the first P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to five Fe3+ and one Ni2+ atom. In the second P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to five Fe3+ and one Ni2+ atom. In the third P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to four Fe3+ and two equivalent Ni2+ atoms. In the fourth P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to four Fe3+ and two equivalent Ni2+ atoms.