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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2CuF4 by Materials Project

Na2CuF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.68 Å. Cu2+ is bonded to six F1- atoms to form edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.93–2.49 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CuF4 by Materials Project

Na2CuF4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.19 Å) and four longer (2.79 Å) Na–F bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.97 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Na1+ atoms to form a mixture of distorted edge and corner-sharing FNa4 tetrahedra. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗