Materials Data on TiS3 by Materials Project

doi:10.17188/1316982

Title: Materials Data on TiS3 by Materials Project

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Abstract

TiS3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TiS3 sheet oriented in the (0, 0, 1) direction. Ti2+ is bonded in a 8-coordinate geometry to eight S+0.67- atoms. There are a spread of Ti–S bond distances ranging from 2.47–2.67 Å. There are two inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Ti2+ atoms. In the second S+0.67- site, S+0.67- is bonded to four equivalent Ti2+ atoms to form a mixture of distorted edge and corner-sharing STi4 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-9920

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; TiS3; S-Ti

OSTI Identifier:: 1316982

DOI:: https://doi.org/10.17188/1316982

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                    The Materials Project. Materials Data on TiS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316982.

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                    The Materials Project. Materials Data on TiS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316982

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                    The Materials Project. 2020.  
"Materials Data on TiS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316982.  https://www.osti.gov/servlets/purl/1316982. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1316982,

  title        = {Materials Data on TiS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiS3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TiS3 sheet oriented in the (0, 0, 1) direction. Ti2+ is bonded in a 8-coordinate geometry to eight S+0.67- atoms. There are a spread of Ti–S bond distances ranging from 2.47–2.67 Å. There are two inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Ti2+ atoms. In the second S+0.67- site, S+0.67- is bonded to four equivalent Ti2+ atoms to form a mixture of distorted edge and corner-sharing STi4 trigonal pyramids.},

  doi          = {10.17188/1316982},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1316982

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