DOI: 10.17188/1680583
title: Materials Data on Na21ZnS10Cl3O40 by Materials Project

description: Na21ZnS10O40Cl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.21–2.66 Å. The Na–Cl bond length is 3.42 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.26–2.71 Å. The Na–Cl bond length is 2.61 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.29–2.91 Å. The Na–Cl bond length is 2.90 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- and one Cl1- atom to form distorted NaClO4 trigonal bipyramids that share a cornercorner with one NaClO5 octahedra, corners with four SO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 84°. There are a spread of Na–O bond distances ranging from 2.30–2.66 Å. The Na–Cl bond length is 2.80 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form distorted NaClO5 octahedra that share corners with five SO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaClO5 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.84 Å. The Na–Cl bond length is 2.93 Å. In the sixth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form distorted NaClO5 octahedra that share corners with five SO4 tetrahedra, a cornercorner with one NaClO4 trigonal bipyramid, and edges with two NaClO5 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.62 Å. The Na–Cl bond length is 3.03 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.27–2.52 Å. The Na–Cl bond length is 2.52 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.22–2.45 Å. The Na–Cl bond length is 2.91 Å. In the ninth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with five SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.63 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.32–2.78 Å. The Na–Cl bond length is 2.76 Å. In the eleventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.34–2.78 Å. The Na–Cl bond length is 3.42 Å. In the twelfth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.28–2.47 Å. The Na–Cl bond length is 2.56 Å. In the thirteenth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form distorted NaClO5 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five SO4 tetrahedra, a cornercorner with one NaClO4 trigonal bipyramid, and an edgeedge with one NaClO5 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.87 Å. The Na–Cl bond length is 2.85 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.77 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.37–2.98 Å. The Na–Cl bond length is 2.67 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.89 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.44–3.10 Å. The Na–Cl bond length is 2.87 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.48–2.73 Å. The Na–Cl bond length is 2.82 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.43 Å. In the twentieth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.98 Å. In the twenty-first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.56 Å. In the twenty-second Na1+ site, Na1+ is bonded to four O2- and one Cl1- atom to form distorted NaClO4 trigonal bipyramids that share a cornercorner with one NaClO5 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 83°. There are a spread of Na–O bond distances ranging from 2.30–2.55 Å. The Na–Cl bond length is 2.83 Å. In the twenty-third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. In the twenty-fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.24–2.86 Å. The Na–Cl bond length is 2.62 Å. In the twenty-fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.90 Å. In the twenty-sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.63 Å. In the twenty-seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.29–2.75 Å. The Na–Cl bond length is 2.67 Å. In the twenty-eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.35–2.96 Å. The Na–Cl bond length is 3.10 Å. In the twenty-ninth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.94 Å. In the thirtieth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.38–2.73 Å. The Na–Cl bond length is 3.42 Å. In the thirty-first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.30–2.55 Å. The Na–Cl bond length is 2.63 Å. In the thirty-second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. In the thirty-third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.26–2.48 Å. The Na–Cl bond length is 2.65 Å. In the thirty-fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.14–2.86 Å. In the thirty-fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.34–2.57 Å. The Na–Cl bond length is 2.86 Å. In the thirty-sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.23–2.54 Å. The Na–Cl bond length is 2.63 Å. In the thirty-seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.40–2.64 Å. The Na–Cl bond length is 3.25 Å. In the thirty-eighth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.33 Å. In the thirty-ninth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.31–2.51 Å. The Na–Cl bond length is 2.59 Å. In the fortieth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.26–2.99 Å. The Na–Cl bond length is 2.76 Å. In the forty-first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaClO5 octahedra, corners with five SO4 tetrahedra, and an edgeedge with one NaClO4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 82°. There are a spread of Na–O bond distances ranging from 2.18–2.49 Å. In the forty-second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.28–2.35 Å. The Na–Cl bond length is 2.88 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaClO5 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Zn–O bond distances ranging from 1.94–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.89–2.12 Å. There are twenty inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and a cornercorner with one NaClO4 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaClO5 octahedra, a cornercorner with one NaO5 square pyramid, and a cornercorner with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaClO5 octahedra, a cornercorner with one NaO5 square pyramid, and a cornercorner with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO5 square pyramid and a cornercorner with one ZnO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.55 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two NaClO5 octahedra and corners with two NaClO4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the seventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the eighth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the ninth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO4 trigonal pyramid. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the tenth S6+ site, S6