Materials Data on KXeO3F by Materials Project

Abstract

XeKO3F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Xe is bonded to three O and two equivalent F atoms to form distorted corner-sharing XeO3F2 square pyramids. There is two shorter (1.89 Å) and one longer (1.91 Å) Xe–O bond length. There are one shorter (2.39 Å) and one longer (2.54 Å) Xe–F bond lengths. K is bonded in a 6-coordinate geometry to six O and two equivalent F atoms. There are a spread of K–O bond distances ranging from 2.80–3.27 Å. There are one shorter (2.75 Å) and one longer (2.83 Å) K–F bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Xe and two equivalent K atoms. In the second O site, O is bonded in a 1-coordinate geometry to one Xe and one K atom. In the third O site, O is bonded in a 1-coordinate geometry to one Xe and three equivalent K atoms. F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Xe and two equivalent K atoms.