Materials Data on KSnF3 by Materials Project

Abstract

KSnF3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.77 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.02 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.96 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.66–3.09 Å. There are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ 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 2.08–2.31 Å. In the second Sn2+ site, Sn2+ 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 2.08–2.28 Å. In the third Sn2+ site, Sn2+ 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 2.08–2.51 Å. In the fourth Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.07–2.53 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two K1+ and two Sn2+ atoms to form distorted FK2Sn2 tetrahedra that share corners with three FK2Sn2 tetrahedra, a cornercorner with one FK2Sn2 trigonal pyramid, and an edgeedge with one FK3Sn tetrahedra. In the second F1- site, F1- is bonded to two K1+ and two Sn2+ atoms to form distorted corner-sharing FK2Sn2 tetrahedra. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sn2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Sn2+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sn2+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom. In the ninth F1- site, F1- is bonded to two K1+ and two Sn2+ atoms to form distorted FK2Sn2 trigonal pyramids that share corners with two FK2Sn2 tetrahedra and an edgeedge with one FK3Sn tetrahedra. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two Sn2+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Sn2+ atom. In the twelfth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra.