skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on TiH8C4NO10 by Materials Project

Abstract

Ti(CO2)4NH4(H2O)2 crystallizes in the hexagonal P6_422 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 (2.31 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 distorted bent 120 degrees geometry to one Ti3+ and one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti3+ and one C3+ atom.

Publication Date:
Other Number(s):
mp-557562
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TiH8C4NO10; C-H-N-O-Ti
OSTI Identifier:
1183754
DOI:
https://doi.org/10.17188/1183754

Citation Formats

The Materials Project. Materials Data on TiH8C4NO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1183754.
The Materials Project. Materials Data on TiH8C4NO10 by Materials Project. United States. doi:https://doi.org/10.17188/1183754
The Materials Project. 2020. "Materials Data on TiH8C4NO10 by Materials Project". United States. doi:https://doi.org/10.17188/1183754. https://www.osti.gov/servlets/purl/1183754. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1183754,
title = {Materials Data on TiH8C4NO10 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti(CO2)4NH4(H2O)2 crystallizes in the hexagonal P6_422 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 (2.31 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 distorted bent 120 degrees geometry to one Ti3+ and one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti3+ and one C3+ atom.},
doi = {10.17188/1183754},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}