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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KSO3 by Materials Project

KSO3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to six O atoms to form distorted corner-sharing KO6 octahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of K–O bond distances ranging from 2.77–2.83 Å. In the second K site, K is bonded to six O atoms to form corner-sharing KO6 octahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of K–O bond distances ranging from 2.80–2.86 Å. There are three inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. In the third S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two K and one S atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two K and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two K and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(SO2)3 by Materials Project

(KSO3)2S crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one KSO3 framework. In the KSO3 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.26 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.08 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. In the second S+3.33+ site, S+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2HS2NO6 by Materials Project

(KSO3)2NH crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ammonia molecules and one KSO3 framework. In the KSO3 framework, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.32 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one S2+ atom.

36 MATERIALS SCIENCE↗