Materials Data on K2MoO2F5 by Materials Project
K2MoO2F5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to three O and five F atoms. There are a spread of K–O bond distances ranging from 2.83–3.33 Å. There are a spread of K–F bond distances ranging from 2.62–2.98 Å. In the second 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 2.87–3.06 Å. In the third K site, K is bonded in a 12-coordinate geometry to twelve F atoms. There are a spread of K–F bond distances ranging from 2.83–3.26 Å. Mo is bonded in an octahedral geometry to one O and five F atoms. The Mo–O bond length is 1.73 Å. There are a spread of Mo–F bond distances ranging from 1.99–2.07 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent K atoms. In the third O site, O is bonded in a water-like geometry to two equivalent K atoms. There are five inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to four K and one Mo atom. In the second F site, F is bonded to three K and one Mo atom to form distorted edge-sharing FK3Mo tetrahedra. In the third F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom. In the fourth F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom. In the fifth F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom.