Materials Data on NaTi2SiH4O9 by Materials Project

doi:10.17188/1751123

Title: Materials Data on NaTi2SiH4O9 by Materials Project

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Abstract

(NaTi2SiO7)2(H2)2(H2O)2O2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional and consists of four hydrogen molecules, two hydrogen peroxide molecules, four water molecules, and one NaTi2SiO7 framework. In the NaTi2SiO7 framework, Na is bonded in a 6-coordinate geometry to four equivalent O atoms. All Na–O bond lengths are 2.48 Å. Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.24 Å. Si is bonded in a tetrahedral geometry to four equivalent O atoms. All Si–O bond lengths are 1.64 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti atoms. In the third O site, O is bonded in a linear geometry to two equivalent Ti atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1180541

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; NaTi2SiH4O9; H-Na-O-Si-Ti

OSTI Identifier:: 1751123

DOI:: https://doi.org/10.17188/1751123

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                    The Materials Project. Materials Data on NaTi2SiH4O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751123.

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                    The Materials Project. Materials Data on NaTi2SiH4O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751123

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                    The Materials Project. 2020.  
"Materials Data on NaTi2SiH4O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751123.  https://www.osti.gov/servlets/purl/1751123. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1751123,

  title        = {Materials Data on NaTi2SiH4O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(NaTi2SiO7)2(H2)2(H2O)2O2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional and consists of four hydrogen molecules, two hydrogen peroxide molecules, four water molecules, and one NaTi2SiO7 framework. In the NaTi2SiO7 framework, Na is bonded in a 6-coordinate geometry to four equivalent O atoms. All Na–O bond lengths are 2.48 Å. Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.24 Å. Si is bonded in a tetrahedral geometry to four equivalent O atoms. All Si–O bond lengths are 1.64 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti atoms. In the third O site, O is bonded in a linear geometry to two equivalent Ti atoms.},

  doi          = {10.17188/1751123},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1751123

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