Materials Data on K2SnHOF6 by Materials Project

Abstract

K2SnHOF6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three 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 2.88–3.24 Å. In the second K site, K is bonded in a 6-coordinate geometry to two equivalent O and six F atoms. Both K–O bond lengths are 2.83 Å. There are a spread of K–F bond distances ranging from 2.65–2.86 Å. In the third K site, K is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both K–O bond lengths are 2.81 Å. There are a spread of K–F bond distances ranging from 2.63–2.86 Å. Sn is bonded in an octahedral geometry to six F atoms. There are a spread of Sn–F bond distances ranging from 2.00–2.02 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. O is bonded in a single-bond geometry to two K and one H atom. There are six inequivalent F sites. In the first F site, F is bonded in a 1-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 4-coordinate geometry to three K and one Sn atom. In the fourth F site, F is bonded in a 4-coordinate geometry to three K and one Sn atom. In the fifth F site, F is bonded in a distorted single-bond geometry to two K and one Sn atom. In the sixth F site, F is bonded in a distorted T-shaped geometry to two K and one Sn atom.