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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KSeO2F by Materials Project

KSeO2F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- and one F1- atom to form distorted edge-sharing KO6F pentagonal bipyramids. There are four shorter (2.88 Å) and two longer (2.95 Å) K–O bond lengths. The K–F bond length is 2.91 Å. Se4+ is bonded in a trigonal non-coplanar geometry to two equivalent O2- and one F1- atom. Both Se–O bond lengths are 1.67 Å. The Se–F bond length is 1.94 Å. O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Se4+ atom. F1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SeO4F by Materials Project

K3SeO4F 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 10-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All K–O bond lengths are 3.11 Å. Both K–F bond lengths are 2.91 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six equivalent O2- and two equivalent F1- atoms. There are two shorter (2.72 Å) and four longer (3.09 Å) K–O bond lengths. Both K–F bond lengths are 2.72 Å. Se6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Se–O bond lengths are 1.68 Å. O2- is bonded in a 1-coordinate geometry to five K1+ and one Se6+ atom. F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°.

36 MATERIALS SCIENCE↗