Materials Data on Na2Fe(SO5)2 by Materials Project

Abstract

Na2Fe(SO5)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one FeO6 octahedra, corners with three SO4 tetrahedra, an edgeedge with one NaO6 pentagonal pyramid, an edgeedge with one SO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Na–O bond distances ranging from 2.39–2.57 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–O bond distances ranging from 1.87–2.06 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 and corners with four equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.47 Å) and three longer (1.50 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, corners with two equivalent NaO6 pentagonal pyramids, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one S atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one S atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom.