Materials Data on Ti2Si(H2O3)3 by Materials Project

doi:10.17188/1714257

Title: Materials Data on Ti2Si(H2O3)3 by Materials Project

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Abstract

Ti2SiH2O7(H2O)2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional and consists of sixteen water molecules and one Ti2SiH2O7 framework. In the Ti2SiH2O7 framework, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Si–O bond lengths are 1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four 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 in a distorted single-bond geometry to three equivalent Ti4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Si4+ atom. In the fourth O2- site,more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1203710

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; Ti2Si(H2O3)3; H-O-Si-Ti

OSTI Identifier:: 1714257

DOI:: https://doi.org/10.17188/1714257

Citation Formats


                    The Materials Project. Materials Data on Ti2Si(H2O3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1714257.

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                    The Materials Project. Materials Data on Ti2Si(H2O3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1714257

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                    The Materials Project. 2020.  
"Materials Data on Ti2Si(H2O3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1714257.  https://www.osti.gov/servlets/purl/1714257. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1714257,

  title        = {Materials Data on Ti2Si(H2O3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti2SiH2O7(H2O)2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional and consists of sixteen water molecules and one Ti2SiH2O7 framework. In the Ti2SiH2O7 framework, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Si–O bond lengths are 1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four 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 in a distorted single-bond geometry to three equivalent Ti4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Si4+ atom.},

  doi          = {10.17188/1714257},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1714257

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