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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu(NF2)2 by Materials Project

CuF4N2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of eight ammonia molecules and two CuF4 sheets oriented in the (0, 1, 0) direction. In each CuF4 sheet, 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 1.80–2.24 Å. There are two 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 single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuNF3 by Materials Project

(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.

36 MATERIALS SCIENCE↗