Materials Data on Na7Zr6F31 by Materials Project

Abstract

Na7Zr6F31 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three 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 2.33–2.56 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 2.36–2.57 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.48 Å) and three longer (2.52 Å) Na–F bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.19 Å. In the second Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.55 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing FNa3Zr tetrahedra. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded to two equivalent Na1+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing FNa2Zr2 tetrahedra. In the fifth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing FNa3Zr tetrahedra. In the sixth F1- site, F1- is bonded to two equivalent Na1+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing FNa2Zr2 tetrahedra. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the eighth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing FNa3Zr tetrahedra. In the ninth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form distorted FNa3Zr tetrahedra that share corners with ten FNa2Zr2 tetrahedra and edges with five FNa3Zr tetrahedra. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.