Materials Data on Li4Ti3O8 by Materials Project

doi:10.17188/1291162

Title: Materials Data on Li4Ti3O8 by Materials Project

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Abstract

Li4Ti3O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are two shorter (2.12 Å) and four longer (2.22 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent TiO6 octahedra. All Li–O bond lengths are 2.05 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are four shorter (1.96 Å) and two longer (2.05 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti4+ atoms to form OLi3Ti3 octahedra that share corners with sixmore »« less

Authors:: The Materials Project

Publication Date:: 2017-07-18

Other Number(s):: mp-758836

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; Li4Ti3O8; Li-O-Ti

OSTI Identifier:: 1291162

DOI:: https://doi.org/10.17188/1291162

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                    The Materials Project. Materials Data on Li4Ti3O8 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1291162.

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                    The Materials Project. Materials Data on Li4Ti3O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291162

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                    The Materials Project. 2017.  
"Materials Data on Li4Ti3O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291162.  https://www.osti.gov/servlets/purl/1291162. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1291162,

  title        = {Materials Data on Li4Ti3O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li4Ti3O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are two shorter (2.12 Å) and four longer (2.22 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent TiO6 octahedra. All Li–O bond lengths are 2.05 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are four shorter (1.96 Å) and two longer (2.05 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti4+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve equivalent OLi3Ti2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Ti4+ atoms to form OLi3Ti2 square pyramids that share corners with nine equivalent OLi3Ti2 square pyramids, edges with four equivalent OLi3Ti3 octahedra, and edges with four equivalent OLi3Ti2 square pyramids.},

  doi          = {10.17188/1291162},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1291162

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