Materials Data on Ce3Br6N by Materials Project
Ce3NBr6 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 six Br1- atoms. The Ce–N bond length is 2.33 Å. There are a spread of Ce–Br bond distances ranging from 2.95–3.28 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3- and seven Br1- atoms. The Ce–N bond length is 2.28 Å. There are a spread of Ce–Br bond distances ranging from 2.95–3.33 Å. In the third Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Br1- atoms. There are one shorter (2.38 Å) and one longer (2.43 Å) Ce–N bond lengths. There are a spread of Ce–Br bond distances ranging from 2.93–3.37 Å. N3- is bonded to four Ce3+ atoms to form NCe4 tetrahedra that share corners with three equivalent BrCe4 tetrahedra, an edgeedge with one NCe4 tetrahedra, and an edgeedge with one BrCe4 tetrahedra. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Ce3+ atoms. In the fourth Br1- site, Br1- is bonded to four Ce3+ atoms to form distorted BrCe4 tetrahedra that share corners with three equivalent NCe4 tetrahedra, an edgeedge with one NCe4 tetrahedra, and an edgeedge with one BrCe4 tetrahedra. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to four 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:
- 1283471
- Report Number(s):
- mp-679986
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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