Materials Data on Ca2Si by Materials Project
Ca2Si is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CaSi4 tetrahedra. There are three shorter (2.99 Å) and one longer (3.07 Å) Ca–Si bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to three equivalent Si4- atoms. There are one shorter (3.11 Å) and two longer (3.25 Å) Ca–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to seven Ca2+ 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:
- 1200545
- Report Number(s):
- mp-2517
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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