Materials Data on Na2FeSO4F3 by Materials Project

Abstract

Na2FeSO4F3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form NaO4F2 octahedra that share corners with two equivalent FeO2F4 octahedra, corners with four equivalent SO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 58°. There are two shorter (2.47 Å) and two longer (2.53 Å) Na–O bond lengths. Both Na–F bond lengths are 2.34 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one O2- and five F1- atoms. The Na–O bond length is 2.89 Å. There are a spread of Na–F bond distances ranging from 2.33–2.59 Å. Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with two equivalent NaO4F2 octahedra, corners with two equivalent FeO2F4 octahedra, and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–58°. Both Fe–O bond lengths are 2.01 Å. There is two shorter (1.94 Å) and two longer (1.99 Å) Fe–F bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO2F4 octahedra and corners with four equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Fe3+ atom.