DOI: 10.17188/1283531
title: Materials Data on Na21S7Cl(O14F3)2 by Materials Project

description: Na21(SO4)7F6Cl crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are fourteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2-, one Cl1-, and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–2.52 Å. The Na–Cl bond length is 2.90 Å. The Na–F bond length is 2.32 Å. In the second 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, and edges with two equivalent NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 3–89°. There are a spread of Na–O bond distances ranging from 2.46–2.53 Å. The Na–Cl bond length is 2.87 Å. The Na–F bond length is 2.30 Å. In the third 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 two equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 10–89°. There are a spread of Na–O bond distances ranging from 2.41–2.59 Å. The Na–Cl bond length is 2.72 Å. The Na–F bond length is 2.26 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2-, one Cl1-, and one F1- atom. There are a spread of Na–O bond distances ranging from 2.39–2.65 Å. The Na–Cl bond length is 2.71 Å. The Na–F bond length is 2.25 Å. In the fifth 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 2.39–2.45 Å. There are one shorter (2.29 Å) and one longer (2.65 Å) Na–F bond lengths. In the sixth 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, and edges with four NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 19–74°. There are a spread of Na–O bond distances ranging from 2.44–2.53 Å. There are one shorter (2.27 Å) and one longer (2.30 Å) Na–F bond lengths. 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 2.44–2.52 Å. There are one shorter (2.30 Å) and one longer (2.47 Å) Na–F bond lengths. In the eighth 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, edges with three NaO4F2 octahedra, and a faceface with one NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–75°. There are a spread of Na–O bond distances ranging from 2.41–2.43 Å. There are one shorter (2.31 Å) and one longer (2.47 Å) Na–F bond lengths. In the ninth 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 2.38–2.49 Å. There are one shorter (2.29 Å) and one longer (2.51 Å) Na–F bond lengths. 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, an edgeedge with one NaO4F2 octahedra, and faces with two NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 8–72°. There are a spread of Na–O bond distances ranging from 2.41–2.48 Å. There are one shorter (2.34 Å) and one longer (2.35 Å) Na–F bond lengths. In the eleventh 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 2.40–2.49 Å. There are one shorter (2.30 Å) and one longer (2.41 Å) Na–F bond lengths. In the twelfth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with two NaClO4F octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Na–O bond distances ranging from 2.41–2.45 Å. There are one shorter (2.34 Å) and one longer (2.36 Å) Na–F bond lengths. In the thirteenth 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 6–75°. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. There are one shorter (2.30 Å) and one longer (2.33 Å) Na–F bond lengths. In the fourteenth 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, and edges with four NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 20–74°. There are a spread of Na–O bond distances ranging from 2.45–2.54 Å. There are one shorter (2.27 Å) and one longer (2.33 Å) Na–F bond lengths. There are ten inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is two shorter (1.49 Å) and two 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 four NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.49 Å) and three 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 nine NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. 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 three equivalent NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 47°. There is three shorter (1.49 Å) and one longer (1.51 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 six NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. 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 nine NaClO4F octahedra. The corner-sharing octahedra tilt angles range from 48–50°. 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 nine NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the eighth 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 47–64°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the ninth 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 51–52°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the tenth 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 50–59°. All S–O bond lengths are 1.50 Å. There are twenty-four inequivalent O2- sites. In the first 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. The corner-sharing octahedral tilt angles are 63°. In the second 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 10–70°. 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 distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S6+ atom. 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 4-coordinate geometry to three Na1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the eleventh 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 11–64°. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three 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. In the eighteenth 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 8–67°. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form ONa3S tetrahedra that share corners with three equivalent FNa6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the twenty-first 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 15–62°. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the twenty-fourth 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. The corner-sharing octahedra tilt angles range from 3–4°. In the second Cl1- site, Cl1- is bonded to six Na1+ atoms to form distorted ClNa6 octahedra that share corners with six FNa6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are six inequivalent F1- sites. In the first 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 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 in a 6-coordinate geometry to six Na1+ atoms. In the fourth F1- site, F1- is bonded to six Na1+ atoms to form FNa6 octahedra that share corners wit