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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2SbSO4F3 by Materials Project

K2SbSO4F3 crystallizes in the orthorhombic P2_12_12_1 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 four O2- and six F1- atoms. There are a spread of K–O bond distances ranging from 2.93–3.42 Å. There are a spread of K–F bond distances ranging from 2.73–3.12 Å. In the second K1+ site, K1+ is bonded to four O2- and three F1- atoms to form distorted KO4F3 pentagonal bipyramids that share corners with two equivalent KO4F3 pentagonal bipyramids and corners with four equivalent SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.70–2.99 Å. There are two shorter (2.75 Å) and one longer (2.86 Å) K–F bond lengths. Sb3+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.36 Å) and one longer (2.45 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.99–2.05 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent KO4F3 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 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 S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded to three K1+ and one Sb3+ atom to form distorted corner-sharing FK3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sb2S(O2F3)2 by Materials Project

K2Sb2S(O2F3)2 crystallizes in the monoclinic P2_1/c 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 three O2- and five F1- atoms. There are a spread of K–O bond distances ranging from 2.89–3.11 Å. There are a spread of K–F bond distances ranging from 2.73–2.95 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to two O2- and eight F1- atoms. There are one shorter (2.84 Å) and one longer (3.25 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.77–3.20 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.43 Å) and one longer (2.61 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.97–2.03 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.02 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb3+, and one S6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent K1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗