Materials Data on CsTi2Cl7 by Materials Project

doi:10.17188/1262678

Title: Materials Data on CsTi2Cl7 by Materials Project

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Abstract

CsTi2Cl7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.63–3.88 Å. Ti3+ is bonded to six Cl1- atoms to form a mixture of edge and face-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.31–2.48 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Ti3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Ti3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ti3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-505663

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; CsTi2Cl7; Cl-Cs-Ti

OSTI Identifier:: 1262678

DOI:: https://doi.org/10.17188/1262678

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                    The Materials Project. Materials Data on CsTi2Cl7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262678.

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                    The Materials Project. Materials Data on CsTi2Cl7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262678

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                    The Materials Project. 2020.  
"Materials Data on CsTi2Cl7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262678.  https://www.osti.gov/servlets/purl/1262678. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1262678,

  title        = {Materials Data on CsTi2Cl7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsTi2Cl7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.63–3.88 Å. Ti3+ is bonded to six Cl1- atoms to form a mixture of edge and face-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.31–2.48 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Ti3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Ti3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ti3+ atom.},

  doi          = {10.17188/1262678},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1262678

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