Materials Data on Ce3CCl5 by Materials Project
Ce3CCl5 is Baddeleyite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to two equivalent C4- and five Cl1- atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.93–3.40 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to one C4- and six Cl1- atoms. The Ce–C bond length is 2.32 Å. There are a spread of Ce–Cl bond distances ranging from 2.87–3.22 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to one C4- and six Cl1- atoms. The Ce–C bond length is 2.32 Å. There are a spread of Ce–Cl bond distances ranging from 2.81–3.35 Å. C4- is bonded to four Ce3+ atoms to form CCe4 tetrahedra that share corners with three equivalent ClCe4 tetrahedra, an edgeedge with one CCe4 tetrahedra, and an edgeedge with one ClCe4 tetrahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second Cl1- site, Cl1- is bonded to four Ce3+ atoms to form distorted ClCe4 tetrahedra that share corners with three equivalent CCe4 tetrahedra, an edgeedge with one CCe4 tetrahedra, and an edgeedge with one ClCe4 tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1276799
- Report Number(s):
- mp-580802
- Country of Publication:
- United States
- Language:
- English
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