Materials Data on Ce3NF6 by Materials Project

Abstract

Ce3NF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to one N3- and eight F1- atoms. The Ce–N bond length is 2.28 Å. There are a spread of Ce–F bond distances ranging from 2.38–2.93 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six F1- atoms. There are one shorter (2.40 Å) and one longer (2.53 Å) Ce–N bond lengths. There are a spread of Ce–F bond distances ranging from 2.48–2.70 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to one N3- and seven F1- atoms. The Ce–N bond length is 2.34 Å. There are a spread of Ce–F bond distances ranging from 2.38–2.63 Å. N3- is bonded in a 4-coordinate geometry to four Ce3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to four Ce3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ce3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the sixth F1- site, F1- is bonded to four Ce3+ atoms to form distorted corner-sharing FCe4 tetrahedra.