Materials Data on K2SnOF6 by Materials Project

Abstract

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.