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DOE OSTI2019

Materials Data on NaClO5 by Materials Project

NaO5Cl crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one NaO5Cl ribbon oriented in the (1, 0, 0) direction. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.55 Å. There are five inequivalent O sites. In the first O site, O is bonded to three equivalent Na and one O atom to form a mixture of distorted edge and corner-sharing ONa3O trigonal pyramids. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.51 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.50 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. Cl is bonded in a bent 120 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Na21ZnS10Cl3O40 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Na21ZnS10Cl3O40 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Na22S10Cl3O40 by Materials Project

Na22S10O40Cl3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.45–2.94 Å. The Na–Cl bond length is 2.74 Å. In the second Na site, Na is bonded to four O atoms to form NaO4 trigonal pyramids that share corners with three equivalent NaClO5 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 84°. There are three shorter (2.27 Å) and one longer (2.30 Å) Na–O bond lengths. In the third Na site, Na is bonded to five O and one Cl atom to form NaClO5 octahedra that share corners with three equivalent NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two equivalent NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. The Na–Cl bond length is 2.83 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with six equivalent NaClO5 octahedra and a cornercorner with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–52°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with six equivalent NaClO5 octahedra and corners with two equivalent NaO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 37–65°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the second O site, O is bonded in a linear geometry to one Na and one S atom. In the third O site, O is bonded to three Na and one S atom to form distorted ONa3S trigonal pyramids that share corners with two equivalent ClNa6 octahedra, corners with two equivalent ONa3S trigonal pyramids, and an edgeedge with one ONa3S trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–80°. In the fourth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. Cl is bonded to six Na atoms to form ClNa6 octahedra that share corners with eight equivalent ONa3S trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Na7UH4S4ClO20 by Materials Project

Na7UH4S4O20Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted NaCl2O4 octahedra that share corners with four NaClO5 octahedra, corners with four equivalent SO4 tetrahedra, and edges with two equivalent NaCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 80–99°. There are two shorter (2.35 Å) and two longer (2.37 Å) Na–O bond lengths. Both Na–Cl bond lengths are 3.05 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.86 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.53 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.82 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted NaCl2O4 octahedra that share corners with four NaCl2O4 octahedra, corners with three SO4 tetrahedra, an edgeedge with one NaCl2O4 octahedra, and a faceface with one NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 20–99°. There are a spread of Na–O bond distances ranging from 2.34–2.55 Å. There are one shorter (2.74 Å) and one longer (2.79 Å) Na–Cl bond lengths. In the sixth Na1+ site, Na1+ is bonded to five O2- and one Cl1- atom to form distorted NaClO5 octahedra that share corners with two NaCl2O4 octahedra, corners with three SO4 tetrahedra, and a faceface with one NaCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 57–80°. There are a spread of Na–O bond distances ranging from 2.34–2.57 Å. The Na–Cl bond length is 2.94 Å. In the seventh 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 2.47–3.02 Å. The Na–Cl bond length is 2.97 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.74 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.54 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.51 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 and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two NaCl2O4 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five NaCl2O4 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one S6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one U6+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two 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 to three Na1+ and one S6+ atom to form distorted corner-sharing ONa3S tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ 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 3-coordinate geometry to two Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one U6+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one U6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one U6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. Cl1- is bonded in a 5-coordinate geometry to five Na1+ atoms.

36 MATERIALS SCIENCE↗