Materials Data on Fe2AsP by Materials Project

Abstract

Fe2AsP is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two equivalent As3- and four equivalent P3- atoms to form a mixture of corner, edge, and face-sharing FeAs2P4 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are one shorter (2.32 Å) and one longer (2.38 Å) Fe–As bond lengths. There are two shorter (2.31 Å) and two longer (2.36 Å) Fe–P bond lengths. In the second Fe3+ site, Fe3+ is bonded to four equivalent As3- and two equivalent P3- atoms to form distorted FeAs4P2 octahedra that share corners with twelve FeAs2P4 octahedra, edges with six FeAs2P4 octahedra, and faces with two equivalent FeAs4P2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are two shorter (2.34 Å) and two longer (2.40 Å) Fe–As bond lengths. There are one shorter (2.21 Å) and one longer (2.51 Å) Fe–P bond lengths. As3- is bonded in a 6-coordinate geometry to six Fe3+ atoms. P3- is bonded in a 6-coordinate geometry to six Fe3+ atoms.