Materials Data on Na4Ti5O12 by Materials Project

doi:10.17188/1291589

Title: Materials Data on Na4Ti5O12 by Materials Project

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Abstract

Na4Ti5O12 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Na–O bond distances ranging from 2.21–2.28 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.53 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. All Na–O bond lengths are 2.19 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-760184

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; Na4Ti5O12; Na-O-Ti

OSTI Identifier:: 1291589

DOI:: https://doi.org/10.17188/1291589

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                    The Materials Project. Materials Data on Na4Ti5O12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291589.

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                    The Materials Project. Materials Data on Na4Ti5O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291589

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                    The Materials Project. 2020.  
"Materials Data on Na4Ti5O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291589.  https://www.osti.gov/servlets/purl/1291589. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1291589,

  title        = {Materials Data on Na4Ti5O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na4Ti5O12 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Na–O bond distances ranging from 2.21–2.28 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.53 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. All Na–O bond lengths are 2.19 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.29 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with five ONaTi3 tetrahedra, corners with six ONa2Ti2 trigonal pyramids, and edges with two ONa2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to two Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with five ONaTi3 tetrahedra, corners with six ONa2Ti2 trigonal pyramids, and edges with two ONa2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with six ONaTi3 tetrahedra, corners with four ONa2Ti2 trigonal pyramids, and edges with two ONa2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form distorted ONaTi3 tetrahedra that share a cornercorner with one ONaTi3 tetrahedra, corners with eight ONa2Ti2 trigonal pyramids, and edges with three ONaTi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form distorted ONaTi3 tetrahedra that share a cornercorner with one ONaTi3 tetrahedra, corners with eight ONa2Ti2 trigonal pyramids, and edges with three ONaTi3 tetrahedra.},

  doi          = {10.17188/1291589},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1291589

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