Materials Data on NaTi2O4 by Materials Project

doi:10.17188/1708697

Title: Materials Data on NaTi2O4 by Materials Project

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Abstract

NaTi2O4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.55 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to one Na1+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ti+3.50+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with four equivalent ONa2Ti2 tetrahedra and edges with four equivalent ONa2Ti3 trigonal bipyramids. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ti+3.50+ atoms. In the fourth O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: Tue May 05 00:00:00 EDT 2020

Other Number(s):: mp-1101470

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; NaTi2O4; Na-O-Ti

OSTI Identifier:: 1708697

DOI:: https://doi.org/10.17188/1708697

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                    The Materials Project. Materials Data on NaTi2O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1708697.

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                    The Materials Project. Materials Data on NaTi2O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708697

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                    The Materials Project. 2020.  
"Materials Data on NaTi2O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708697.  https://www.osti.gov/servlets/purl/1708697. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1708697,

  title        = {Materials Data on NaTi2O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaTi2O4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.55 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to one Na1+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ti+3.50+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with four equivalent ONa2Ti2 tetrahedra and edges with four equivalent ONa2Ti3 trigonal bipyramids. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.50+ atoms to form distorted ONa2Ti3 trigonal bipyramids that share corners with four equivalent ONa2Ti3 trigonal bipyramids and edges with four equivalent ONa2Ti2 tetrahedra.},

  doi          = {10.17188/1708697},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue May 05 00:00:00 EDT 2020},

  month        = {Tue May 05 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1708697

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