Materials Data on Ca3(AlSi)2 by Materials Project
Ca3(AlSi)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight equivalent Al and four equivalent Si atoms to form a mixture of distorted edge and face-sharing CaAl8Si4 cuboctahedra. All Ca–Al bond lengths are 3.31 Å. All Ca–Si bond lengths are 3.51 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Si atoms. Both Ca–Al bond lengths are 3.15 Å. There are one shorter (3.14 Å) and four longer (3.15 Å) Ca–Si bond lengths. Al is bonded in a 2-coordinate geometry to six Ca, one Al, and two equivalent Si atoms. The Al–Al bond length is 2.55 Å. Both Al–Si bond lengths are 2.48 Å. Si is bonded in a 7-coordinate geometry to seven Ca and two equivalent Al 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:
- 1313347
- Report Number(s):
- mp-9577
- Country of Publication:
- United States
- Language:
- English
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