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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3SO4F by Materials Project

K3SO4F crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six equivalent O2- and two equivalent F1- atoms. There are two shorter (2.75 Å) and four longer (3.02 Å) K–O bond lengths. Both K–F bond lengths are 2.68 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All K–O bond lengths are 3.09 Å. Both K–F bond lengths are 2.77 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. O2- is bonded in a distorted single-bond geometry to five K1+ and one S6+ atom. F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSO2F by Materials Project

KSO2F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to six equivalent O2- and three equivalent F1- atoms. There are four shorter (2.90 Å) and two longer (3.00 Å) K–O bond lengths. There are one shorter (2.85 Å) and two longer (3.18 Å) K–F bond lengths. S4+ is bonded in a trigonal non-coplanar geometry to two equivalent O2- and one F1- atom. Both S–O bond lengths are 1.48 Å. The S–F bond length is 1.83 Å. O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S4+ atom. F1- is bonded in a 2-coordinate geometry to three equivalent K1+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SO4F by Materials Project

K3SO4F crystallizes in the cubic P-43m space group. The structure is three-dimensional. K1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form distorted KO4F2 pentagonal pyramids that share corners with two equivalent KO4F2 pentagonal pyramids, corners with four equivalent SO4 tetrahedra, and edges with eight equivalent KO4F2 pentagonal pyramids. All K–O bond lengths are 2.78 Å. Both K–F bond lengths are 2.73 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with twelve equivalent KO4F2 pentagonal pyramids. All S–O bond lengths are 1.50 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent K1+ and one S6+ atom. F1- is bonded to six equivalent K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSO2F by Materials Project

KSO2F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.89–3.25 Å. There are a spread of K–F bond distances ranging from 2.84–3.00 Å. S4+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. The S–F bond length is 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S4+ atom. F1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one S4+ atom.

36 MATERIALS SCIENCE↗