Materials Data on Ce9Sb16Cl3 by Materials Project
Ce9Sb16Cl3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Ce–Sb bond distances ranging from 3.23–3.34 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Ce–Sb bond distances ranging from 3.20–3.48 Å. In the third Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to six Sb+1.50- and three equivalent Cl1- atoms. There are a spread of Ce–Sb bond distances ranging from 3.30–3.50 Å. There are two shorter (2.89 Å) and one longer (2.96 Å) Ce–Cl bond lengths. There are six inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded to six equivalent Ce3+ atoms to form distorted face-sharing SbCe6 pentagonal pyramids. In the second Sb+1.50- site, Sb+1.50- is bonded in a 7-coordinate geometry to five Ce3+ and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.18 Å. In the third Sb+1.50- site, Sb+1.50- is bonded in a 7-coordinate geometry to five Ce3+ and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.12 Å. In the fourth Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four Ce3+ and four Sb+1.50- atoms. There are two shorter (3.07 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the fifth Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four Ce3+ and four Sb+1.50- atoms. In the sixth Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four Ce3+ and four Sb+1.50- atoms. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent 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:
- 1273907
- Report Number(s):
- mp-567514
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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