Materials Data on LiTiCl3 by Materials Project

doi:10.17188/1282961

Title: Materials Data on LiTiCl3 by Materials Project

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Abstract

LiTiCl3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.25 Å) and one longer (2.32 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.34 Å) and one longer (2.37 Å) Li–Cl bond lengths. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.42 Å) and two longer (2.45 Å) Li–Cl bond lengths. In the fourth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with four equivalent TiCl6 octahedra and edges with two TiCl5 trigonal bipyramids. There are a spread of Li–Cl bond distances ranging from 2.53–2.61 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to five Cl1- atoms to form distorted TiCl5 trigonal bipyramids that share an edgeedge with one LiCl6 octahedra and edges with two equivalent TiCl6 octahedra. There are a spread of Ti–Cl bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-676210

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; LiTiCl3; Cl-Li-Ti

OSTI Identifier:: 1282961

DOI:: https://doi.org/10.17188/1282961

Citation Formats


                    The Materials Project. Materials Data on LiTiCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282961.

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                    The Materials Project. Materials Data on LiTiCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282961

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                    The Materials Project. 2020.  
"Materials Data on LiTiCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282961.  https://www.osti.gov/servlets/purl/1282961. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1282961,

  title        = {Materials Data on LiTiCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiTiCl3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.25 Å) and one longer (2.32 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.34 Å) and one longer (2.37 Å) Li–Cl bond lengths. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.42 Å) and two longer (2.45 Å) Li–Cl bond lengths. In the fourth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with four equivalent TiCl6 octahedra and edges with two TiCl5 trigonal bipyramids. There are a spread of Li–Cl bond distances ranging from 2.53–2.61 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to five Cl1- atoms to form distorted TiCl5 trigonal bipyramids that share an edgeedge with one LiCl6 octahedra and edges with two equivalent TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.36–2.52 Å. In the second Ti2+ site, Ti2+ is bonded to six Cl1- atoms to form distorted TiCl6 octahedra that share edges with two equivalent LiCl6 octahedra, edges with two equivalent TiCl6 octahedra, and edges with two TiCl5 trigonal bipyramids. There are a spread of Ti–Cl bond distances ranging from 2.39–2.82 Å. In the third Ti2+ site, Ti2+ is bonded to five Cl1- atoms to form TiCl5 trigonal bipyramids that share an edgeedge with one LiCl6 octahedra and edges with two equivalent TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.34–2.60 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Ti2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Li1+ and three Ti2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Li1+ and one Ti2+ atom. In the fourth Cl1- site, Cl1- is bonded to two Li1+ and two equivalent Ti2+ atoms to form distorted edge-sharing ClLi2Ti2 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to two Li1+ and two Ti2+ atoms to form a mixture of distorted edge and corner-sharing ClLi2Ti2 tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ti2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti2+ atoms.},

  doi          = {10.17188/1282961},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1282961

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