Materials Data on K2MoH(OF2)2 by Materials Project
K2MoH(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to two equivalent O2- and ten F1- atoms. There are one shorter (2.96 Å) and one longer (3.22 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.83–3.37 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent H1+, two O2-, and four F1- atoms. Both K–H bond lengths are 3.02 Å. There are one shorter (2.70 Å) and one longer (2.81 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.62–2.78 Å. Mo5+ is bonded in a distorted octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 1.97–2.11 Å. H1+ is bonded in a water-like geometry to two equivalent K1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Mo5+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Mo5+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo5+ atom.