Materials Data on Ca3SiO by Materials Project
Ca3SiO is Orthorhombic Perovskite 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 in a distorted linear geometry to three equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.10–3.34 Å. Both Ca–O bond lengths are 2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted linear geometry to three equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.09–3.43 Å. Both Ca–O bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to nine Ca2+ atoms. O2- is bonded to six Ca2+ atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 13°.
- 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:
- 1188126
- Report Number(s):
- mp-11649
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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