Materials Data on Ce5Mg41 by Materials Project
Ce5Mg41 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form a mixture of face and corner-sharing MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.25 Å. Both Mg–Ce bond lengths are 3.72 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to twelve Mg and two Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.54 Å. There are one shorter (3.51 Å) and one longer (3.75 Å) Mg–Ce bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.48 Å. There are one shorter (3.68 Å) and one longer (3.71 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.05 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Ce atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.27 Å. There are a spread of Mg–Ce bond distances ranging from 3.51–3.98 Å. In the sixth Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.25 Å. There are one shorter (3.73 Å) and one longer (3.81 Å) Mg–Ce bond lengths. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form a mixture of distorted face and corner-sharing MgCe2Mg10 cuboctahedra. The Mg–Mg bond length is 3.21 Å. There are one shorter (3.43 Å) and one longer (3.50 Å) Mg–Ce bond lengths. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Ce atom. The Mg–Mg bond length is 2.88 Å. The Mg–Ce bond length is 3.68 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to sixteen Mg atoms. In the second Ce site, Ce is bonded in a 12-coordinate geometry to twenty Mg 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:
- 1283683
- Report Number(s):
- mp-680586
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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