Materials Data on SrCaSi by Materials Project
SrCaSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent Ca2+ and four equivalent Si4- atoms to form distorted SrCa4Si4 tetrahedra that share corners with twelve equivalent SiSr4Ca6 tetrahedra, edges with twelve equivalent SrCa4Si4 tetrahedra, and faces with four equivalent SiSr4Ca6 tetrahedra. All Sr–Ca bond lengths are 3.15 Å. All Sr–Si bond lengths are 3.15 Å. Ca2+ is bonded in a 4-coordinate geometry to four equivalent Sr2+ and six equivalent Si4- atoms. All Ca–Si bond lengths are 3.64 Å. Si4- is bonded to four equivalent Sr2+ and six equivalent Ca2+ atoms to form SiSr4Ca6 tetrahedra that share corners with six equivalent SiSr4Ca6 tetrahedra, corners with twelve equivalent SrCa4Si4 tetrahedra, faces with four equivalent SrCa4Si4 tetrahedra, and faces with twelve equivalent SiSr4Ca6 tetrahedra.
- 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:
- 1313458
- Report Number(s):
- mp-962057
- Country of Publication:
- United States
- Language:
- English
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