DOE OSTI2020
K2SbF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.81–3.15 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 2.77–3.32 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.62–3.03 Å. In the fourth 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 2.81–3.28 Å. In the fifth K1+ site, K1+ is bonded to six F1- atoms to form distorted KF6 pentagonal pyramids that share corners with six SbF5 square pyramids. There are a spread of K–F bond distances ranging from 2.60–2.97 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.58–2.98 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five F1- atoms to form SbF5 square pyramids that share corners with three equivalent KF6 pentagonal pyramids. There are a spread of Sb–F bond distances ranging from 1.98–2.15 Å. In the second Sb3+ site, Sb3+ is bonded to five F1- atoms to form SbF5 square pyramids that share corners with two equivalent KF6 pentagonal pyramids. There are a spread of Sb–F bond distances ranging from 1.99–2.14 Å. In the third Sb3+ site, Sb3+ is bonded to five F1- atoms to form SbF5 square pyramids that share a cornercorner with one KF6 pentagonal pyramid. There are a spread of Sb–F bond distances ranging from 1.99–2.14 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded to three K1+ and one Sb3+ atom to form distorted corner-sharing FK3Sb tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to four K1+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to four K1+ and one Sb3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom.