U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiH8C4NO10 by Materials Project
Abstract
Ti(CO2)4NH4(H2O)2 crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional and consists of three ammonium molecules, six water molecules, and one Ti(CO2)4 framework. In the Ti(CO2)4 framework, Ti3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.10 Å) and four longer (2.32 Å) Ti–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ 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 C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and one C3+ atom.
- Publication Date:
- Other Number(s):
- mp-557853
- 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-H-N-O-Ti; TiH8C4NO10; crystal structure
- OSTI Identifier:
- 1183752
- DOI:
- https://doi.org/10.17188/1183752
Citation Formats
Materials Data on TiH8C4NO10 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1183752.
Materials Data on TiH8C4NO10 by Materials Project. United States. doi:https://doi.org/10.17188/1183752
2020.
"Materials Data on TiH8C4NO10 by Materials Project". United States. doi:https://doi.org/10.17188/1183752. https://www.osti.gov/servlets/purl/1183752. Pub date:Fri May 01 04:00:00 UTC 2020
@article{osti_1183752,
title = {Materials Data on TiH8C4NO10 by Materials Project},
abstractNote = {Ti(CO2)4NH4(H2O)2 crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional and consists of three ammonium molecules, six water molecules, and one Ti(CO2)4 framework. In the Ti(CO2)4 framework, Ti3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.10 Å) and four longer (2.32 Å) Ti–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ 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 C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and one C3+ atom.},
doi = {10.17188/1183752},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}