Materials Data on Sr2SmS3 by Materials Project

doi:10.17188/1728272

Title: Materials Data on Sr2SmS3 by Materials Project

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Abstract

Sr2SmS3 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Sr2SmS3 sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded in a single-bond geometry to five S2- atoms. There are one shorter (2.89 Å) and four longer (2.92 Å) Sr–S bond lengths. Sm2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–S bond lengths are 2.92 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Sr2+ and one Sm2+ atom to form SSr4Sm square pyramids that share corners with five equivalent SSr4Sm square pyramids, edges with four equivalent SSr2Sm4 octahedra, and edges with four equivalent SSr4Sm square pyramids. In the second S2- site, S2- is bonded to two equivalent Sr2+ and four equivalent Sm2+ atoms to form SSr2Sm4 octahedra that share corners with four equivalent SSr2Sm4 octahedra, edges with four equivalent SSr2Sm4 octahedra, and edges with eight equivalent SSr4Sm square pyramids. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1218714

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; Sr2SmS3; S-Sm-Sr

OSTI Identifier:: 1728272

DOI:: https://doi.org/10.17188/1728272

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                    The Materials Project. Materials Data on Sr2SmS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1728272.

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                    The Materials Project. Materials Data on Sr2SmS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728272

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                    The Materials Project. 2020.  
"Materials Data on Sr2SmS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728272.  https://www.osti.gov/servlets/purl/1728272. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1728272,

  title        = {Materials Data on Sr2SmS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2SmS3 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Sr2SmS3 sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded in a single-bond geometry to five S2- atoms. There are one shorter (2.89 Å) and four longer (2.92 Å) Sr–S bond lengths. Sm2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–S bond lengths are 2.92 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Sr2+ and one Sm2+ atom to form SSr4Sm square pyramids that share corners with five equivalent SSr4Sm square pyramids, edges with four equivalent SSr2Sm4 octahedra, and edges with four equivalent SSr4Sm square pyramids. In the second S2- site, S2- is bonded to two equivalent Sr2+ and four equivalent Sm2+ atoms to form SSr2Sm4 octahedra that share corners with four equivalent SSr2Sm4 octahedra, edges with four equivalent SSr2Sm4 octahedra, and edges with eight equivalent SSr4Sm square pyramids. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1728272},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1728272

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