Materials Data on Cu3Sb4(OF)6 by Materials Project

Abstract

Cu3Sb4(OF)6 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Cu+1.33+ is bonded to two equivalent O2- and four equivalent F1- atoms to form corner-sharing CuO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–O bond lengths are 2.01 Å. All Cu–F bond lengths are 2.04 Å. Sb+3.50+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.03 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu+1.33+ and two equivalent Sb+3.50+ atoms. F1- is bonded in a linear geometry to two equivalent Cu+1.33+ atoms.