DOI: 10.17188/1283855
title: Materials Data on Ce12C6I17 by Materials Project

description: Ce12C6I17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ce+3.08+ sites. In the first Ce+3.08+ site, Ce+3.08+ is bonded to one C+3.33- and five I1- atoms to form distorted CeCI5 octahedra that share corners with two CeCI5 octahedra, edges with two equivalent CeC4I4 hexagonal bipyramids, and an edgeedge with one CeCI5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Ce–C bond length is 2.31 Å. There are a spread of Ce–I bond distances ranging from 3.14–3.35 Å. In the second Ce+3.08+ site, Ce+3.08+ is bonded in a 7-coordinate geometry to two C+3.33- and five I1- atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Ce–C bond lengths. There are a spread of Ce–I bond distances ranging from 3.08–3.80 Å. In the third Ce+3.08+ site, Ce+3.08+ is bonded to four C+3.33- and four I1- atoms to form distorted CeC4I4 hexagonal bipyramids that share a cornercorner with one CeC4I4 hexagonal bipyramid, an edgeedge with one CeC4I4 hexagonal bipyramid, and edges with four CeCI5 octahedra. There are a spread of Ce–C bond distances ranging from 2.63–2.85 Å. There are a spread of Ce–I bond distances ranging from 3.18–3.69 Å. In the fourth Ce+3.08+ site, Ce+3.08+ is bonded to one C+3.33- and five I1- atoms to form distorted CeCI5 octahedra that share a cornercorner with one CeCI5 octahedra and edges with two equivalent CeC4I4 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 2°. The Ce–C bond length is 2.28 Å. There are a spread of Ce–I bond distances ranging from 3.17–3.34 Å. In the fifth Ce+3.08+ site, Ce+3.08+ is bonded in a 7-coordinate geometry to three C+3.33- and four I1- atoms. There are one shorter (2.34 Å) and two longer (2.67 Å) Ce–C bond lengths. There are a spread of Ce–I bond distances ranging from 3.23–3.40 Å. In the sixth Ce+3.08+ site, Ce+3.08+ is bonded in a 8-coordinate geometry to four C+3.33- and four I1- atoms. There are a spread of Ce–C bond distances ranging from 2.68–2.78 Å. There are a spread of Ce–I bond distances ranging from 3.31–3.36 Å. There are three inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.08+ and one C+3.33- atom. The C–C bond length is 1.41 Å. In the second C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.08+ and one C+3.33- atom. The C–C bond length is 1.40 Å. In the third C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.08+ and one C+3.33- atom. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Ce+3.08+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Ce+3.08+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four Ce+3.08+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Ce+3.08+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Ce+3.08+ atoms. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to four Ce+3.08+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Ce+3.08+ atoms. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two Ce+3.08+ atoms. In the ninth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.08+ atoms.