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Results for “F-K-O-Sn”

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2SnOF6 by Materials Project

K2SnOF6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of K–F bond distances ranging from 2.81–3.11 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both K–O bond lengths are 3.06 Å. There are two shorter (2.67 Å) and four longer (2.72 Å) K–F bond lengths. Sn is bonded in an octahedral geometry to six F atoms. There are two shorter (2.00 Å) and four longer (2.01 Å) Sn–F bond lengths. O is bonded in a water-like geometry to two equivalent K atoms. There are three inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three K and one Sn atom. In the second F site, F is bonded in a 1-coordinate geometry to three K and one Sn atom. In the third F site, F is bonded in a distorted T-shaped geometry to two K and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K2Sn2OF6 by Materials Project

K2Sn2OF6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to one O2- and six F1- atoms. The K–O bond length is 2.96 Å. There are a spread of K–F bond distances ranging from 2.66–2.91 Å. Sn3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent O2- and four equivalent F1- atoms to form corner-sharing OO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–O bond lengths are 2.11 Å. All O–F bond lengths are 3.08 Å. In the second O2- site, O2- is bonded to four equivalent K1+ and two equivalent O2- atoms to form corner-sharing OK4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent K1+, one Sn3+, and one O2- atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Sn3+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Sn3+ atom.

36 MATERIALS SCIENCE↗