Materials Data on Cu3F by Materials Project

Abstract

Cu3F crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to eight equivalent Cu and four equivalent F atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.65 Å. There are two shorter (2.56 Å) and two longer (2.60 Å) Cu–F bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to eight equivalent Cu and four equivalent F atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.65 Å. There are two shorter (2.56 Å) and two longer (2.60 Å) Cu–F bond lengths. F is bonded to twelve Cu atoms to form a mixture of corner and face-sharing FCu12 cuboctahedra.