U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaC2O5 by Materials Project
Abstract
CaC2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.60 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ atom.
- Publication Date:
- Other Number(s):
- mp-1214028
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; C-Ca-O; CaC2O5; crystal structure
- OSTI Identifier:
- 1674908
- DOI:
- https://doi.org/10.17188/1674908
Citation Formats
Materials Data on CaC2O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1674908.
Materials Data on CaC2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1674908
2020.
"Materials Data on CaC2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1674908. https://www.osti.gov/servlets/purl/1674908. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1674908,
title = {Materials Data on CaC2O5 by Materials Project},
abstractNote = {CaC2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.60 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ atom.},
doi = {10.17188/1674908},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}