Materials Data on FeP4 by Materials Project

Abstract

FeP4 is Sylvanite-derived structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with four equivalent FeP6 octahedra and corners with eight equivalent PFeP3 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–P bond distances ranging from 2.17–2.30 Å. There are two inequivalent P+0.75- sites. In the first P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two P+0.75- atoms. There are one shorter (2.23 Å) and one longer (2.33 Å) P–P bond lengths. In the second P+0.75- site, P+0.75- is bonded to one Fe3+ and three P+0.75- atoms to form distorted PFeP3 tetrahedra that share corners with four equivalent FeP6 octahedra and corners with three equivalent PFeP3 tetrahedra. The corner-sharing octahedra tilt angles range from 53–75°. There are one shorter (2.20 Å) and one longer (2.23 Å) P–P bond lengths.