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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaCuF3 by Materials Project

NaCuF3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.70 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Cu–F bond distances ranging from 1.91–2.31 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Cu–F bond distances ranging from 1.91–2.29 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Cu–F bond distances ranging from 1.91–2.32 Å. In the fourth Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Cu–F bond distances ranging from 1.91–2.28 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded to two Na1+ and two Cu2+ atoms to form distorted corner-sharing FNa2Cu2 tetrahedra. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu3F7 by Materials Project

NaCu3F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.36–2.88 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Cu–F bond distances ranging from 1.92–2.38 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Cu–F bond distances ranging from 1.91–2.39 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and three Cu2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
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 NaCuF3 by Materials Project

NaCuF3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.86 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Cu–F bond distances ranging from 2.00–2.08 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Cu–F bond distances ranging from 2.00–2.08 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Cu–F bond distances ranging from 2.00–2.08 Å. In the fourth Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Cu–F bond distances ranging from 2.01–2.08 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded to two Na1+ and two Cu2+ atoms to form distorted corner-sharing FNa2Cu2 tetrahedra. In the sixth F1- site, F1- is bonded to two Na1+ and two Cu2+ atoms to form distorted corner-sharing FNa2Cu2 tetrahedra.

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↗