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Title: Materials Data on TiH3CO5 by Materials Project

Abstract

Ti2C2H4O9H2O crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of eight water molecules and one Ti2C2H4O9 framework. In the Ti2C2H4O9 framework, Ti3+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Ti–O bond distances ranging from 1.82–2.28 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 equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti3+ atoms. In the second O2- site, O2-more » is bonded in a linear geometry to two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti3+ and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204987
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TiH3CO5; C-H-O-Ti
OSTI Identifier:
1686505
DOI:
https://doi.org/10.17188/1686505

Citation Formats

The Materials Project. Materials Data on TiH3CO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686505.
The Materials Project. Materials Data on TiH3CO5 by Materials Project. United States. doi:https://doi.org/10.17188/1686505
The Materials Project. 2020. "Materials Data on TiH3CO5 by Materials Project". United States. doi:https://doi.org/10.17188/1686505. https://www.osti.gov/servlets/purl/1686505. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1686505,
title = {Materials Data on TiH3CO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2C2H4O9H2O crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of eight water molecules and one Ti2C2H4O9 framework. In the Ti2C2H4O9 framework, Ti3+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Ti–O bond distances ranging from 1.82–2.28 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 equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti3+ and one C4+ atom.},
doi = {10.17188/1686505},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}