Materials Data on Ca2SiO4 by Materials Project
Ca2SiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.56 Å. Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.81 Å) and two longer (1.82 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ca2+ and one Si4+ atom to form distorted OCa5Si octahedra that share corners with seventeen OCa5Si octahedra, edges with eight equivalent OCa5Si octahedra, and faces with four equivalent OCa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Si4+ atoms to form distorted OCa4Si2 octahedra that share corners with fourteen OCa5Si octahedra, edges with two equivalent OCa4Si2 octahedra, and faces with eight OCa5Si octahedra. The corner-sharing octahedra tilt angles range from 0–57°.
- 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:
- 1312366
- Report Number(s):
- mp-8682
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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