DOI: 10.17188/1274808
title: Materials Data on Ce7C3I10 by Materials Project

description: Ce7C3I10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Ce+3.14+ sites. In the first Ce+3.14+ site, Ce+3.14+ is bonded in a 8-coordinate geometry to four C4- and four I1- atoms. There are one shorter (2.69 Å) and three longer (2.70 Å) Ce–C bond lengths. There are a spread of Ce–I bond distances ranging from 3.28–3.41 Å. In the second Ce+3.14+ site, Ce+3.14+ is bonded to one C4- and five I1- atoms to form distorted CeCI5 octahedra that share a cornercorner with one CeC2I5 pentagonal bipyramid and edges with three CeCI5 octahedra. The Ce–C bond length is 2.29 Å. There are a spread of Ce–I bond distances ranging from 3.17–3.48 Å. In the third Ce+3.14+ site, Ce+3.14+ is bonded to two C4- and five I1- atoms to form distorted CeC2I5 pentagonal bipyramids that share a cornercorner with one CeCI5 octahedra, corners with two equivalent CeC2I5 pentagonal bipyramids, edges with three CeCI5 octahedra, and a faceface with one CeC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 13°. There are one shorter (2.60 Å) and one longer (2.61 Å) Ce–C bond lengths. There are a spread of Ce–I bond distances ranging from 3.18–3.52 Å. In the fourth Ce+3.14+ site, Ce+3.14+ is bonded in a 8-coordinate geometry to four C4- and four I1- atoms. There are a spread of Ce–C bond distances ranging from 2.67–2.70 Å. There are a spread of Ce–I bond distances ranging from 3.27–3.49 Å. In the fifth Ce+3.14+ site, Ce+3.14+ is bonded to two C4- and five I1- atoms to form distorted CeC2I5 pentagonal bipyramids that share a cornercorner with one CeCI5 octahedra, corners with two equivalent CeC2I5 pentagonal bipyramids, edges with three CeCI5 octahedra, an edgeedge with one CeC2I5 pentagonal bipyramid, and a faceface with one CeC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 1°. Both Ce–C bond lengths are 2.60 Å. There are a spread of Ce–I bond distances ranging from 3.15–3.54 Å. In the sixth Ce+3.14+ site, Ce+3.14+ is bonded to one C4- and five I1- atoms to form distorted CeCI5 octahedra that share edges with two CeCI5 octahedra and edges with four CeC2I5 pentagonal bipyramids. The Ce–C bond length is 2.31 Å. There are a spread of Ce–I bond distances ranging from 3.16–3.37 Å. In the seventh Ce+3.14+ site, Ce+3.14+ is bonded to one C4- and five I1- atoms to form distorted CeCI5 octahedra that share a cornercorner with one CeC2I5 pentagonal bipyramid, edges with three CeCI5 octahedra, and edges with two CeC2I5 pentagonal bipyramids. The Ce–C bond length is 2.30 Å. There are a spread of Ce–I bond distances ranging from 3.16–3.43 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to five Ce+3.14+ and one C4- atom. The C–C bond length is 1.41 Å. In the second C4- site, C4- is bonded in a 6-coordinate geometry to five Ce+3.14+ and one C4- atom. The C–C bond length is 1.41 Å. In the third C4- site, C4- is bonded in a 6-coordinate geometry to five Ce+3.14+ and one C4- atom. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Ce+3.14+ atoms. In the second I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.14+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four Ce+3.14+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Ce+3.14+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Ce+3.14+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Ce+3.14+ atoms. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Ce+3.14+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Ce+3.14+ atoms. In the ninth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.14+ atoms. In the tenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ce+3.14+ atoms.