Materials Data on Ce4CI6N by Materials Project

Abstract

Ce4CNI6 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ce+3.25+ sites. In the first Ce+3.25+ site, Ce+3.25+ is bonded in a 2-coordinate geometry to two equivalent N3- and four equivalent I1- atoms. Both Ce–N bond lengths are 2.31 Å. All Ce–I bond lengths are 3.49 Å. In the second Ce+3.25+ site, Ce+3.25+ is bonded in a distorted single-bond geometry to two equivalent C4-, one N3-, and four I1- atoms. Both Ce–C bond lengths are 2.62 Å. The Ce–N bond length is 2.30 Å. There are a spread of Ce–I bond distances ranging from 3.20–3.41 Å. In the third Ce+3.25+ site, Ce+3.25+ is bonded in a distorted octahedral geometry to one C4- and five I1- atoms. The Ce–C bond length is 2.32 Å. There are four shorter (3.21 Å) and one longer (3.52 Å) Ce–I bond lengths. C4- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C4- atom. The C–C bond length is 1.43 Å. N3- is bonded to four Ce+3.25+ atoms to form edge-sharing NCe4 tetrahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ce+3.25+ atoms. In the second I1- site, I1- is bonded in a trigonal planar geometry to three Ce+3.25+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Ce+3.25+ atoms.