Materials Data on Ca8Al3 by Materials Project
Ca8Al3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to four Al atoms. There are a spread of Ca–Al bond distances ranging from 3.25–3.52 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to four Al atoms. There are a spread of Ca–Al bond distances ranging from 3.13–3.60 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to four Al atoms. There are a spread of Ca–Al bond distances ranging from 3.16–3.62 Å. In the fourth Ca site, Ca is bonded in a 2-coordinate geometry to four Al atoms. There are a spread of Ca–Al bond distances ranging from 3.18–3.64 Å. In the fifth Ca site, Ca is bonded in a distorted bent 120 degrees geometry to three Al atoms. There are a spread of Ca–Al bond distances ranging from 3.31–3.67 Å. In the sixth Ca site, Ca is bonded in a 2-coordinate geometry to four Al atoms. There are a spread of Ca–Al bond distances ranging from 3.18–3.57 Å. In the seventh Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to three Al atoms. There are a spread of Ca–Al bond distances ranging from 3.24–3.40 Å. In the eighth Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to three Al atoms. There are a spread of Ca–Al bond distances ranging from 3.23–3.36 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Ca atoms. In the second Al site, Al is bonded in a distorted q6 geometry to ten Ca atoms. In the third Al site, Al is bonded in a 10-coordinate geometry to ten Ca atoms. In the fourth Al site, Al is bonded in a 10-coordinate geometry to ten Ca atoms.
- 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:
- 1736552
- Report Number(s):
- mp-1190736
- Country of Publication:
- United States
- Language:
- English
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