Materials Data on Ce13Zn58 by Materials Project
Zn58Ce13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to sixteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.04–3.30 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to fifteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.06–3.32 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to thirteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.05–3.29 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 2.93–3.50 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to four Ce and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–3.03 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to three Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–3.08 Å. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight Zn atoms. There are two shorter (2.66 Å) and four longer (2.67 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three Ce and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.84 Å. In the fifth Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Zn atoms. All Zn–Zn bond lengths are 2.75 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to five Ce and six equivalent Zn atoms. All Zn–Zn bond lengths are 2.72 Å. In the seventh Zn site, Zn is bonded in a 10-coordinate geometry to four Ce and six Zn atoms. There are one shorter (2.58 Å) and two longer (2.66 Å) Zn–Zn bond lengths. In the eighth Zn site, Zn is bonded in a 8-coordinate geometry to four Ce and five Zn atoms. The Zn–Zn bond length is 2.61 Å. In the ninth Zn site, Zn is bonded in a 9-coordinate geometry to three Ce and six Zn atoms. There are two shorter (2.64 Å) and two longer (2.93 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded to two equivalent Ce and ten Zn atoms to form face-sharing ZnCe2Zn10 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.80 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded to three equivalent Ce and nine Zn atoms to form face-sharing ZnCe3Zn9 cuboctahedra. In the twelfth Zn site, Zn is bonded in a 10-coordinate geometry to four Ce and six Zn atoms. The Zn–Zn bond length is 2.63 Å.
- 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:
- 1274387
- Report Number(s):
- mp-568360
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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