Materials Data on CaTi2S5 by Materials Project

doi:10.17188/1319033

Title: Materials Data on CaTi2S5 by Materials Project

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Abstract

CaTi2S5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.94–3.12 Å. Ti4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.16–2.49 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Ti4+ atoms to form distorted corner-sharing SCa2Ti2 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Ti4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ti4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mvc-14054

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; CaTi2S5; Ca-S-Ti

OSTI Identifier:: 1319033

DOI:: https://doi.org/10.17188/1319033

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                    The Materials Project. Materials Data on CaTi2S5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1319033.

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                    The Materials Project. Materials Data on CaTi2S5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1319033

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                    The Materials Project. 2020.  
"Materials Data on CaTi2S5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1319033.  https://www.osti.gov/servlets/purl/1319033. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1319033,

  title        = {Materials Data on CaTi2S5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaTi2S5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.94–3.12 Å. Ti4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.16–2.49 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Ti4+ atoms to form distorted corner-sharing SCa2Ti2 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Ti4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ti4+ atom.},

  doi          = {10.17188/1319033},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1319033

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