Materials Data on Ce3NCl6 by Materials Project
Ce3NCl6 is Zircon-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3- and seven Cl1- atoms. The Ce–N bond length is 2.26 Å. There are a spread of Ce–Cl bond distances ranging from 2.81–3.12 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3- and seven Cl1- atoms. The Ce–N bond length is 2.31 Å. There are a spread of Ce–Cl bond distances ranging from 2.82–3.38 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six Cl1- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Ce–N bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.78–3.19 Å. N3- is bonded to four Ce3+ atoms to form NCe4 tetrahedra that share corners with three equivalent ClCe4 tetrahedra, an edgeedge with one NCe4 tetrahedra, and an edgeedge with one ClCe4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ce3+ atoms. In the third Cl1- site, Cl1- is bonded to four Ce3+ atoms to form distorted ClCe4 tetrahedra that share corners with three equivalent NCe4 tetrahedra, an edgeedge with one NCe4 tetrahedra, and an edgeedge with one ClCe4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four 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:
- 1281515
- Report Number(s):
- mp-667362
- Country of Publication:
- United States
- Language:
- English
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