Materials Data on Fe4As3O23 by Materials Project

Abstract

(Fe4As3O16)2(O2)7 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of seven water molecules and one Fe4As3O16 framework. In the Fe4As3O16 framework, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with three equivalent FeO6 octahedra. There is three shorter (1.93 Å) and three longer (2.00 Å) Fe–O bond length. As is bonded to four equivalent O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All As–O bond lengths are 1.72 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom.