Materials Data on Na2ZrF6 by Materials Project
Na2ZrF6 is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.26–2.64 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 2.29–2.70 Å. Zr4+ is bonded to seven F1- atoms to form distorted edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.04–2.23 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form corner-sharing FNa3Zr tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom.