Materials Data on Ti6H2O13 by Materials Project

doi:10.17188/1718644

Title: Materials Data on Ti6H2O13 by Materials Project

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Abstract

H2Ti6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of Ti–O bond distances ranging from 1.81–2.20 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ti–O bond distances ranging from 1.78–2.27 Å. In the third 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 1.76–2.31 Å. 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 linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the third O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1191976

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; Ti6H2O13; H-O-Ti

OSTI Identifier:: 1718644

DOI:: https://doi.org/10.17188/1718644

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                    The Materials Project. Materials Data on Ti6H2O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1718644.

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                    The Materials Project. Materials Data on Ti6H2O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718644

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                    The Materials Project. 2020.  
"Materials Data on Ti6H2O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718644.  https://www.osti.gov/servlets/purl/1718644. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1718644,

  title        = {Materials Data on Ti6H2O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {H2Ti6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of Ti–O bond distances ranging from 1.81–2.20 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ti–O bond distances ranging from 1.78–2.27 Å. In the third 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 1.76–2.31 Å. 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 linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one H1+ atom. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms.},

  doi          = {10.17188/1718644},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1718644

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