Materials Data on Ti3H2O7 by Materials Project

doi:10.17188/1278701

Title: Materials Data on Ti3H2O7 by Materials Project

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Abstract

H2Ti3O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one H2Ti3O7 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.50 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.46 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ti–O bond distances ranging from 1.85–2.29 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms.more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-626547

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; Ti3H2O7; H-O-Ti

OSTI Identifier:: 1278701

DOI:: https://doi.org/10.17188/1278701

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                    The Materials Project. Materials Data on Ti3H2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278701.

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                    The Materials Project. Materials Data on Ti3H2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278701

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                    The Materials Project. 2020.  
"Materials Data on Ti3H2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278701.  https://www.osti.gov/servlets/purl/1278701. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1278701,

  title        = {Materials Data on Ti3H2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {H2Ti3O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one H2Ti3O7 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.50 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.46 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ti–O bond distances ranging from 1.85–2.29 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms.},

  doi          = {10.17188/1278701},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1278701

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Materials Data on Ti3H2O7 by Materials Project

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H2Ti3O7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.28 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.25 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedralmore »« less
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