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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K5NaS4(ClO6)2 by Materials Project

K5NaS4(O6Cl)2 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q4 geometry to eight equivalent O2- and two equivalent Cl1- atoms. All K–O bond lengths are 3.26 Å. Both K–Cl bond lengths are 3.11 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.91–3.26 Å. Both K–Cl bond lengths are 3.19 Å. Na1+ is bonded in an octahedral geometry to four equivalent O2- and two equivalent Cl1- atoms. All Na–O bond lengths are 2.39 Å. Both Na–Cl bond lengths are 2.78 Å. S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Na1+, and one S5+ atom. Cl1- is bonded to five K1+ and one Na1+ atom to form distorted corner-sharing ClK5Na octahedra. The corner-sharing octahedra tilt angles range from 0–28°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaS2ClO6 by Materials Project

K2NaS2O6Cl crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of K–O bond distances ranging from 2.83–3.11 Å. There are one shorter (3.16 Å) and one longer (3.18 Å) K–Cl bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form corner-sharing NaCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.54 Å. There are one shorter (2.79 Å) and one longer (2.88 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form distorted corner-sharing NaCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.41 Å. Both Na–Cl bond lengths are 2.84 Å. S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one S5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one S5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form distorted corner-sharing ClK4Na2 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form corner-sharing ClK4Na2 octahedra. The corner-sharing octahedra tilt angles range from 0–27°.

36 MATERIALS SCIENCE↗