Materials Data on NaCuF3 by Materials Project

Abstract

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.