Materials Data on CeCoSb3 by Materials Project
CeCoSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.18–3.31 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.20–3.41 Å. Co2+ is bonded to six Sb+1.67- atoms to form a mixture of face, edge, and corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Co–Sb bond distances ranging from 2.58–2.66 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+, four equivalent Co2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.15 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Ce3+, two equivalent Co2+, and one Sb+1.67- atom. In the third Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Ce3+ and two equivalent Co2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.03–3.10 Å. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+ and four equivalent Co2+ 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:
- 1274242
- Report Number(s):
- mp-568089
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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