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DOE OSTI2020

Materials Data on Na2FeSO4F3 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na3FeS2(O4F)2 by Materials Project

Na3Fe(SO4)2F2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.44–2.56 Å. The Na–F bond length is 2.37 Å. In the second Na1+ site, Na1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form distorted NaO2F4 pentagonal pyramids that share corners with two equivalent FeO4F2 octahedra, corners with two equivalent SO4 tetrahedra, an edgeedge with one FeO4F2 octahedra, and edges with two equivalent NaO2F4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. Both Na–O bond lengths are 2.32 Å. There are two shorter (2.39 Å) and two longer (2.45 Å) Na–F bond lengths. Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent NaO2F4 pentagonal pyramids, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO2F4 pentagonal pyramid. There are two shorter (2.04 Å) and two longer (2.05 Å) Fe–O bond lengths. Both Fe–F bond lengths are 1.95 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO4F2 octahedra and a cornercorner with one NaO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. F1- is bonded to three Na1+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing FNa3Fe tetrahedra.

36 MATERIALS SCIENCE↗