Materials Data on ZnCuF4 by Materials Project

CuZnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. All Cu–F bond lengths are 1.92 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. All Cu–F bond lengths are 1.92 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.18–2.27 Å. In the second Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.16–2.26 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Cu2+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Zn2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cu2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Cu2+ and two Zn2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Cu2+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Cu2+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Cu2+ and two Zn2+ atoms.