Materials Data on KH4C6O3F5 by Materials Project

Abstract

KC4H4(OF2)2COCF crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four fluoromethane molecules; four formaldehyde molecules; and two KC4H4(OF2)2 ribbons oriented in the (0, 0, 1) direction. In each KC4H4(OF2)2 ribbon, K1+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. There are two shorter (2.78 Å) and two longer (2.80 Å) K–O bond lengths. There are two shorter (2.97 Å) and two longer (3.25 Å) K–F bond lengths. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.36 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.36 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C1+ atom.