Materials Data on Cs2CuF4 by Materials Project

Abstract

Cs2CuF4 is (La,Ba)CuO4 structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 3.01–3.15 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.94–2.19 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to five equivalent Cs1+ and one Cu2+ atom. In the second F1- site, F1- is bonded to four equivalent Cs1+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing FCs4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.