U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaH2(CO2)2 by Materials Project
Abstract
CaH2(CO2)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.58 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalentmore »
- Publication Date:
- Other Number(s):
- mp-23685
- 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-H-O; CaH2(CO2)2; crystal structure
- OSTI Identifier:
- 1199660
- DOI:
- https://doi.org/10.17188/1199660
Citation Formats
Materials Data on CaH2(CO2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199660.
Materials Data on CaH2(CO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1199660
2020.
"Materials Data on CaH2(CO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1199660. https://www.osti.gov/servlets/purl/1199660. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1199660,
title = {Materials Data on CaH2(CO2)2 by Materials Project},
abstractNote = {CaH2(CO2)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.58 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C2+ atom.},
doi = {10.17188/1199660},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 04:00:00 UTC 2020},
month = {Thu Apr 30 04:00:00 UTC 2020}
}