Materials Data on Sn2SeS by Materials Project

doi:10.17188/1667147

Title: Materials Data on Sn2SeS by Materials Project

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Abstract

Sn2SeS crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two Sn2SeS sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one Se2- and two equivalent S2- atoms. The Sn–Se bond length is 2.80 Å. Both Sn–S bond lengths are 2.71 Å. In the second Sn2+ site, Sn2+ is bonded to four equivalent Se2- and one S2- atom to form a mixture of distorted edge and corner-sharing SnSe4S square pyramids. There are two shorter (2.81 Å) and two longer (3.32 Å) Sn–Se bond lengths. The Sn–S bond length is 2.66 Å. Se2- is bonded in a 3-coordinate geometry to five Sn2+ atoms. S2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-1218960

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; Sn2SeS; S-Se-Sn

OSTI Identifier:: 1667147

DOI:: https://doi.org/10.17188/1667147

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                    The Materials Project. Materials Data on Sn2SeS by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1667147.

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                    The Materials Project. Materials Data on Sn2SeS by Materials Project.  United States.  doi:https://doi.org/10.17188/1667147

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                    The Materials Project. 2020.  
"Materials Data on Sn2SeS by Materials Project".  United States.  doi:https://doi.org/10.17188/1667147.  https://www.osti.gov/servlets/purl/1667147. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1667147,

  title        = {Materials Data on Sn2SeS by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sn2SeS crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two Sn2SeS sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one Se2- and two equivalent S2- atoms. The Sn–Se bond length is 2.80 Å. Both Sn–S bond lengths are 2.71 Å. In the second Sn2+ site, Sn2+ is bonded to four equivalent Se2- and one S2- atom to form a mixture of distorted edge and corner-sharing SnSe4S square pyramids. There are two shorter (2.81 Å) and two longer (3.32 Å) Sn–Se bond lengths. The Sn–S bond length is 2.66 Å. Se2- is bonded in a 3-coordinate geometry to five Sn2+ atoms. S2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms.},

  doi          = {10.17188/1667147},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1667147

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