Materials Data on K2MoHOF5 by Materials Project

Abstract

(K4Mo2H(OF5)2)2H2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two hydrogen molecules and one K4Mo2H(OF5)2 framework. In the K4Mo2H(OF5)2 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to one H1+, one O2-, and five F1- atoms. The K–H bond length is 3.03 Å. The K–O bond length is 2.75 Å. There are a spread of K–F bond distances ranging from 2.60–2.79 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.84–3.27 Å. In the third 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 2.89–3.04 Å. Mo4+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Mo–O bond length is 1.73 Å. There are a spread of Mo–F bond distances ranging from 2.00–2.07 Å. H1+ is bonded in a bent 120 degrees geometry to two equivalent K1+ atoms. O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Mo4+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo4+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo4+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo4+ atom.