Materials Data on Ca2Al25Cr by Materials Project
(Ca)2CrAl24Al crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight aluminum molecules, sixteen calcium molecules, and one CrAl24 framework. In the CrAl24 framework, Cr is bonded in a 12-coordinate geometry to twelve equivalent Al atoms. All Cr–Al bond lengths are 3.11 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.04 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to one Cr and seven Al atoms. There are one shorter (2.62 Å) and two longer (2.68 Å) Al–Al bond lengths.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1698729
- Report Number(s):
- mp-1215151
- Country of Publication:
- United States
- Language:
- English
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