Materials Data on FeSO7 by Materials Project

Abstract

FeSO7 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four FeSO7 ribbons oriented in the (1, 0, 0) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Fe–O bond distances ranging from 1.79–1.95 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one Fe atom.