Materials Data on CaAlSi by Materials Project
CaAlSi crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.16 Å) and three longer (3.23 Å) Ca–Al bond lengths. There are three shorter (3.26 Å) and three longer (3.38 Å) Ca–Si bond lengths. In the second Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.16 Å) and three longer (3.26 Å) Ca–Al bond lengths. There are three shorter (3.24 Å) and three longer (3.39 Å) Ca–Si bond lengths. In the third Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of distorted edge and face-sharing CaAl6Si6 cuboctahedra. All Ca–Al bond lengths are 3.40 Å. All Ca–Si bond lengths are 3.18 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.45 Å. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.43 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.45 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the second Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the third Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al 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:
- 1275544
- Report Number(s):
- mp-570150
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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