Materials Data on FeP4 by Materials Project

Abstract

FeP4 is Sylvanite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with two equivalent PFe2P2 tetrahedra and edges with two equivalent FeP6 octahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.26 Å. In the second Fe3+ site, Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with four equivalent PFe2P2 tetrahedra and edges with two equivalent FeP6 octahedra. There are a spread of Fe–P bond distances ranging from 2.20–2.32 Å. There are four inequivalent P+0.75- sites. In the first P+0.75- site, P+0.75- is bonded in a 1-coordinate geometry to one Fe3+ and three P+0.75- atoms. There are a spread of P–P bond distances ranging from 2.21–2.29 Å. In the second P+0.75- site, P+0.75- is bonded to two Fe3+ and two P+0.75- atoms to form distorted PFe2P2 tetrahedra that share corners with three FeP6 octahedra and corners with two equivalent PFe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. The P–P bond length is 2.27 Å. In the third P+0.75- site, P+0.75- is bonded in a 1-coordinate geometry to one Fe3+ and three P+0.75- atoms. There are one shorter (2.19 Å) and one longer (2.26 Å) P–P bond lengths. In the fourth P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to two Fe3+ and two P+0.75- atoms. The P–P bond length is 2.27 Å.