DOI: 10.17188/1267835
title: Materials Data on Na15S5Cl(O5F)4 by Materials Project

description: Na15S5Cl(O5F)4 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2-, one Cl1-, and one F1- atom to form distorted NaClO4F octahedra that share corners with five NaClO4F octahedra, corners with four SO4 tetrahedra, and faces with three NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 9–89°. There are a spread of Na–O bond distances ranging from 2.37–2.54 Å. The Na–Cl bond length is 2.70 Å. The Na–F bond length is 2.25 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.53 Å. There are one shorter (2.30 Å) and one longer (2.42 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form NaO4F2 octahedra that share corners with three NaO4F2 octahedra, corners with four SO4 tetrahedra, edges with four NaO4F2 octahedra, and a faceface with one NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 15–77°. There are a spread of Na–O bond distances ranging from 2.45–2.53 Å. There are one shorter (2.26 Å) and one longer (2.37 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with four NaO4F2 octahedra, corners with four SO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–75°. There are three shorter (2.42 Å) and one longer (2.46 Å) Na–O bond lengths. Both Na–F bond lengths are 2.34 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form NaO4F2 octahedra that share corners with four NaO4F2 octahedra, corners with four SO4 tetrahedra, and edges with four NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 10–77°. There are a spread of Na–O bond distances ranging from 2.43–2.52 Å. There are one shorter (2.33 Å) and one longer (2.34 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded to four O2-, one Cl1-, and one F1- atom to form distorted NaClO4F octahedra that share corners with four NaClO4F octahedra, corners with four SO4 tetrahedra, edges with four NaO4F2 octahedra, and faces with two NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 9–89°. There are a spread of Na–O bond distances ranging from 2.41–2.48 Å. The Na–Cl bond length is 2.90 Å. The Na–F bond length is 2.47 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. There are one shorter (2.29 Å) and one longer (2.53 Å) Na–F bond lengths. In the eighth Na1+ site, Na1+ is bonded to four O2-, one Cl1-, and one F1- atom to form distorted NaClO4F octahedra that share corners with four NaClO4F octahedra, corners with four SO4 tetrahedra, edges with two equivalent NaClO4F octahedra, and faces with two equivalent NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 4–88°. There are three shorter (2.45 Å) and one longer (2.51 Å) Na–O bond lengths. The Na–Cl bond length is 2.88 Å. The Na–F bond length is 2.30 Å. In the ninth Na1+ site, Na1+ is bonded to four O2-, one Cl1-, and one F1- atom to form distorted NaClO4F octahedra that share corners with six NaO4F2 octahedra, corners with four SO4 tetrahedra, and faces with four NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 10–88°. There are a spread of Na–O bond distances ranging from 2.38–2.50 Å. The Na–Cl bond length is 2.76 Å. The Na–F bond length is 2.43 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with two NaO4F2 octahedra, corners with four SO4 tetrahedra, and faces with two equivalent NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are three shorter (2.42 Å) and one longer (2.47 Å) Na–O bond lengths. There are one shorter (2.32 Å) and one longer (2.35 Å) Na–F bond lengths. There are seven inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with twelve NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with ten NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with nine NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with twelve NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with three equivalent FNa6 octahedra and a faceface with one ClNa6 octahedra. The corner-sharing octahedral tilt angles are 70°. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 7–68°. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 13–64°. In the fifteenth O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form ONa3S tetrahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 10–69°. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Na1+ atoms to form distorted ClNa6 octahedra that share corners with six FNa6 octahedra and a faceface with one ONa3S tetrahedra. The corner-sharing octahedral tilt angles are 3°. In the second Cl1- site, Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Na1+ atoms to form distorted FNa6 octahedra that share corners with three equivalent FNa6 octahedra, corners with three ONa3S tetrahedra, and a faceface with one FNa6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second F1- site, F1- is bonded to six Na1+ atoms to form FNa6 octahedra that share corners with three ClNa6 octahedra, corners with three equivalent ONa3S tetrahedra, and a faceface with one FNa6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the third F1- site, F1- is bonded to six Na1+ atoms to form FNa6 octahedra that share corners with six ONa3S tetrahedra and faces with two FNa6 octahedra. In the fourth F1- site, F1- is bonded to six Na1+ atoms to form distorted FNa6 octahedra that share corners with three ClNa6 octahedra, corners with three equivalent FNa6 octahedra, and corners with two equivalent ONa3S tetrahedra. The corner-sharing octahedra tilt angles range from 1–6°.