Materials Data on KTiCl3 by Materials Project

doi:10.17188/1274337

Title: Materials Data on KTiCl3 by Materials Project

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Abstract

KTiCl3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.23–3.80 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent Cl1- atoms to form face-sharing TiCl6 octahedra. All Ti–Cl bond lengths are 2.52 Å. In the second Ti2+ site, Ti2+ is bonded to six Cl1- atoms to form face-sharing TiCl6 octahedra. There are three shorter (2.49 Å) and three longer (2.55 Å) Ti–Cl bond lengths. In the third Ti2+ site, Ti2+ is bonded to six Cl1- atoms to form face-sharing TiCl6 octahedra. There are three shorter (2.49 Å) and three longer (2.56 Å) Ti–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Ti2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and two Ti2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ti2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-568270

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; KTiCl3; Cl-K-Ti

OSTI Identifier:: 1274337

DOI:: https://doi.org/10.17188/1274337

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                    The Materials Project. Materials Data on KTiCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274337.

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                    The Materials Project. Materials Data on KTiCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274337

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                    The Materials Project. 2020.  
"Materials Data on KTiCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274337.  https://www.osti.gov/servlets/purl/1274337. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1274337,

  title        = {Materials Data on KTiCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KTiCl3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.23–3.80 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent Cl1- atoms to form face-sharing TiCl6 octahedra. All Ti–Cl bond lengths are 2.52 Å. In the second Ti2+ site, Ti2+ is bonded to six Cl1- atoms to form face-sharing TiCl6 octahedra. There are three shorter (2.49 Å) and three longer (2.55 Å) Ti–Cl bond lengths. In the third Ti2+ site, Ti2+ is bonded to six Cl1- atoms to form face-sharing TiCl6 octahedra. There are three shorter (2.49 Å) and three longer (2.56 Å) Ti–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Ti2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and two Ti2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ti2+ atoms.},

  doi          = {10.17188/1274337},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1274337

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