Materials Data on Na3CeF7 by Materials Project

Abstract

Na3CeF7 crystallizes in the monoclinic Cm 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 2.36–2.57 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 2.31–2.75 Å. Ce4+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Ce–F bond distances ranging from 2.21–2.27 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Ce4+ atom to form a mixture of distorted edge and corner-sharing FNa3Ce trigonal pyramids. In the second F1- site, F1- is bonded to three Na1+ and one Ce4+ atom to form a mixture of edge and corner-sharing FNa3Ce tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ce4+ atom. In the fourth F1- site, F1- is bonded to three Na1+ and one Ce4+ atom to form a mixture of edge and corner-sharing FNa3Ce tetrahedra. In the fifth F1- site, F1- is bonded to three Na1+ and one Ce4+ atom to form a mixture of edge and corner-sharing FNa3Ce tetrahedra.