Materials Data on NaLiTi3O7 by Materials Project

doi:10.17188/1268795

Title: Materials Data on NaLiTi3O7 by Materials Project

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Abstract

NaLiTi3O7 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 2.31 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 2.31 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.02–2.05 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There is five shorter (1.96 Å) and one longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread ofmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-555420

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; NaLiTi3O7; Li-Na-O-Ti

OSTI Identifier:: 1268795

DOI:: https://doi.org/10.17188/1268795

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                    The Materials Project. Materials Data on NaLiTi3O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268795.

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                    The Materials Project. Materials Data on NaLiTi3O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268795

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                    The Materials Project. 2020.  
"Materials Data on NaLiTi3O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268795.  https://www.osti.gov/servlets/purl/1268795. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1268795,

  title        = {Materials Data on NaLiTi3O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaLiTi3O7 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 2.31 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 2.31 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.02–2.05 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There is five shorter (1.96 Å) and one longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1268795},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1268795

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