Materials Data on KH4O4F by Materials Project

Abstract

KH4O4F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to one H and five O atoms. The K–H bond length is 2.62 Å. There are a spread of K–O bond distances ranging from 2.66–3.03 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.55 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 1.02 Å. In the fourth H site, H is bonded in a linear geometry to one O and one F atom. The H–O bond length is 1.13 Å. The H–F bond length is 1.23 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one O atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the fourth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. F is bonded in a 1-coordinate geometry to two H atoms.