Materials Data on Ce3CI5 by Materials Project
Ce3CI5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to two equivalent 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 equivalent CeCI5 octahedra, edges with two equivalent CeC2I5 pentagonal bipyramids, and faces with two equivalent CeC2I5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.61 Å) and one longer (2.62 Å) Ce–C bond lengths. There are a spread of Ce–I bond distances ranging from 3.20–3.52 Å. In the second Ce3+ site, Ce3+ is bonded to one C4- and five I1- atoms to form distorted CeCI5 octahedra that share a cornercorner with one CeC2I5 pentagonal bipyramid, an edgeedge with one CeCI5 octahedra, and edges with six CeC2I5 pentagonal bipyramids. The Ce–C bond length is 2.34 Å. There are a spread of Ce–I bond distances ranging from 3.10–3.37 Å. In the third Ce3+ site, Ce3+ is bonded to two equivalent C4- and five I1- atoms to form distorted CeC2I5 pentagonal bipyramids that share corners with two equivalent CeC2I5 pentagonal bipyramids, edges with three equivalent CeCI5 octahedra, edges with two equivalent CeC2I5 pentagonal bipyramids, and faces with two equivalent CeC2I5 pentagonal bipyramids. There are one shorter (2.62 Å) and one longer (2.64 Å) Ce–C bond lengths. There are a spread of Ce–I bond distances ranging from 3.17–3.52 Å. C4- is bonded in a 6-coordinate geometry to five Ce3+ and one C4- atom. The C–C bond length is 1.42 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three Ce3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the third I1- site, I1- is bonded in a rectangular see-saw-like geometry to four Ce3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two Ce3+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1272768
- Report Number(s):
- mp-573743
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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