Materials Data on K2SnH2OF6 by Materials Project

Abstract

K2SnH2OF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The K–O bond length is 2.77 Å. There are a spread of K–F bond distances ranging from 2.59–2.76 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.84–3.30 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in an octahedral geometry to six F1- atoms. All Sn–F bond lengths are 2.01 Å. In the second Sn4+ site, Sn4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 2.00–2.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Sn4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn4+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sn4+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sn4+ atom.