Materials Data on FeNiP6 by Materials Project

Abstract

FeNiP6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe2+ is bonded to six P+0.67- atoms to form FeP6 octahedra that share corners with two equivalent FeP6 octahedra, corners with four equivalent NiP6 octahedra, and corners with four equivalent PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are four shorter (2.20 Å) and two longer (2.22 Å) Fe–P bond lengths. Ni2+ is bonded to six P+0.67- atoms to form NiP6 octahedra that share corners with two equivalent NiP6 octahedra and corners with four equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are two shorter (2.25 Å) and four longer (2.27 Å) Ni–P bond lengths. There are four inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a distorted bent 120 degrees geometry to two equivalent Fe2+ and two equivalent P+0.67- atoms. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths. In the second P+0.67- site, P+0.67- is bonded to two equivalent Ni2+ and two equivalent P+0.67- atoms to form distorted PNi2P2 tetrahedra that share corners with four equivalent FeP6 octahedra, corners with two equivalent PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. In the third P+0.67- site, P+0.67- is bonded in a 4-coordinate geometry to one Fe2+, one Ni2+, and two equivalent P+0.67- atoms. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths. In the fourth P+0.67- site, P+0.67- is bonded in a 4-coordinate geometry to one Fe2+, one Ni2+, and two equivalent P+0.67- atoms. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths.