DOI: 10.17188/1739547
title: Materials Data on Na5Mn3S4(O4F)4 by Materials Project

description: Na5Mn3S4(O4F)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form distorted NaO4F2 octahedra that share corners with two equivalent MnO5F octahedra, corners with four SO4 tetrahedra, and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.47 Å) and two longer (2.49 Å) Na–O bond lengths. Both Na–F bond lengths are 2.30 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.71 Å. There are a spread of Na–F bond distances ranging from 2.35–2.48 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.40–3.06 Å. The Na–F bond length is 2.39 Å. There are two inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one MnO2F4 octahedra, and corners with five SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Mn–O bond distances ranging from 2.17–2.28 Å. The Mn–F bond length is 2.16 Å. In the second Mn5+ site, Mn5+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO5F octahedra, corners with two equivalent SO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Mn–O bond lengths are 1.97 Å. There are two shorter (1.88 Å) and two longer (2.17 Å) Mn–F bond lengths. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra and corners with three equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra and corners with three MnO5F octahedra. The corner-sharing octahedra tilt angles range from 23–59°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn5+, and one S4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn5+, and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn5+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn5+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Mn5+, and one S4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn5+, and one S4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn5+ atom. In the second F1- site, F1- is bonded to two Na1+ and two Mn5+ atoms to form distorted corner-sharing FNa2Mn2 tetrahedra.