Materials Data on TiH3CO5 by Materials Project

doi:10.17188/1686505

Title: Materials Data on TiH3CO5 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

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

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                    The Materials Project. Materials Data on TiH3CO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1686505.

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                    The Materials Project. Materials Data on TiH3CO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686505

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1686505

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