DOI: 10.17188/1708755
title: Materials Data on Na21ZnS10Cl3O40 by Materials Project

description: Na21ZnS10O40Cl3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twenty-one inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.37–3.11 Å. The Na–Cl bond length is 2.68 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.42–3.05 Å. The Na–Cl bond length is 2.73 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.41–3.06 Å. The Na–Cl bond length is 2.73 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.37–3.12 Å. The Na–Cl bond length is 2.68 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.37–3.11 Å. The Na–Cl bond length is 2.69 Å. In the sixth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.42–3.05 Å. The Na–Cl bond length is 2.73 Å. In the seventh Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–88°. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. The Na–Cl bond length is 2.80 Å. In the eighth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–90°. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. The Na–Cl bond length is 2.80 Å. In the ninth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form distorted NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 17–88°. There are a spread of Na–O bond distances ranging from 2.38–2.51 Å. The Na–Cl bond length is 2.79 Å. In the tenth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form distorted NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 17–90°. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. The Na–Cl bond length is 2.84 Å. In the eleventh Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–88°. There are a spread of Na–O bond distances ranging from 2.37–2.51 Å. The Na–Cl bond length is 2.76 Å. In the twelfth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–90°. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. The Na–Cl bond length is 2.83 Å. In the thirteenth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form distorted NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are a spread of Na–O bond distances ranging from 2.33–2.54 Å. The Na–Cl bond length is 2.81 Å. In the fourteenth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form distorted NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–90°. There are a spread of Na–O bond distances ranging from 2.31–2.52 Å. The Na–Cl bond length is 2.82 Å. In the fifteenth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form distorted NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–90°. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. The Na–Cl bond length is 2.82 Å. In the sixteenth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form distorted NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are a spread of Na–O bond distances ranging from 2.35–2.48 Å. The Na–Cl bond length is 2.81 Å. In the seventeenth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are a spread of Na–O bond distances ranging from 2.34–2.51 Å. The Na–Cl bond length is 2.81 Å. In the eighteenth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form distorted NaClO5 octahedra that share corners with three NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and edges with two NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–90°. There are a spread of Na–O bond distances ranging from 2.37–2.53 Å. The Na–Cl bond length is 2.77 Å. In the nineteenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with three NaClO5 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 81–86°. There are a spread of Na–O bond distances ranging from 2.23–2.31 Å. In the twentieth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with three NaClO5 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 82–87°. There are a spread of Na–O bond distances ranging from 2.24–2.32 Å. In the twenty-first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with three NaClO5 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 83–87°. There are a spread of Na–O bond distances ranging from 2.24–2.33 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 trigonal pyramids that share corners with three NaClO5 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 74–75°. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O 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 six NaClO5 octahedra, a cornercorner with one NaO4 trigonal pyramid, and a cornercorner with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of S–O bond distances ranging from 1.48–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaClO5 octahedra and corners with two NaO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 37–66°. 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 six NaClO5 octahedra and corners with two NaO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 37–65°. 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 six NaClO5 octahedra, a cornercorner with one NaO4 trigonal pyramid, and a cornercorner with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of S–O bond distances ranging from 1.48–1.54 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaClO5 octahedra, a cornercorner with one NaO4 trigonal pyramid, and a cornercorner with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of S–O bond distances ranging from 1.48–1.54 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaClO5 octahedra and corners with two NaO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 37–66°. There is two shorter (1.49 Å) and two longer (1.50 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 NaClO5 octahedra and a cornercorner with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–51°. 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 six NaClO5 octahedra and a cornercorner with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–54°. There is one shorter (1.48 Å) and three 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 NaClO5 octahedra and a cornercorner with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the tenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaClO5 octahedra and a cornercorner with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–53°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are forty 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 1-coordinate geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-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 in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinat