Materials Data on CuNF3 by Materials Project

Abstract

(CuF3)2N2 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional and consists of two ammonia molecules and one CuF3 framework. In the CuF3 framework, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and two longer (1.99 Å) Cu–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms.