Materials Data on Ca2SnS4 by Materials Project

doi:10.17188/1311703

Title: Materials Data on Ca2SnS4 by Materials Project

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Abstract

Ca2SnS4 is Ilmenite-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.76–3.23 Å. Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 17–48°. There are a spread of Sn–S bond distances ranging from 2.53–2.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded to four equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted face-sharing SCa4Sn2 octahedra. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ca2+ and one Sn4+ atom.

Publication Date:: 2017-05-11

Other Number(s):: mp-866829

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ca-S-Sn; Ca2SnS4; crystal structure

OSTI Identifier:: 1311703

DOI:: https://doi.org/10.17188/1311703

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                    Materials Data on Ca2SnS4 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1311703.

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                    Materials Data on Ca2SnS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1311703

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                    2017.  
"Materials Data on Ca2SnS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1311703.  https://www.osti.gov/servlets/purl/1311703. Pub date:Thu May 11 04:00:00 UTC 2017

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@article{osti_1311703,

  title        = {Materials Data on Ca2SnS4 by Materials Project},

  
  abstractNote = {Ca2SnS4 is Ilmenite-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.76–3.23 Å. Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 17–48°. There are a spread of Sn–S bond distances ranging from 2.53–2.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded to four equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted face-sharing SCa4Sn2 octahedra. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ca2+ and one Sn4+ atom.},

  doi          = {10.17188/1311703},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1311703

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