Materials Data on Sr2SnSe5 by Materials Project

doi:10.17188/1274478

Title: Materials Data on Sr2SnSe5 by Materials Project

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Abstract

Sr2SnSe5 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.60 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.15–3.41 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.17–3.42 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.18–3.41 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se+1.60- atoms to form distorted corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.60 Å. In the second Sn4+ site, Sn4+ is bonded to five Se+1.60- atoms to form SnSe5 square pyramids that share a cornercorner with one SnSe4 tetrahedra and an edgeedge with one SnSe5 square pyramid. Theremore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-568525

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; Sr2SnSe5; Se-Sn-Sr

OSTI Identifier:: 1274478

DOI:: https://doi.org/10.17188/1274478

Citation Formats


                    The Materials Project. Materials Data on Sr2SnSe5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274478.

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                    The Materials Project. Materials Data on Sr2SnSe5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274478

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                    The Materials Project. 2020.  
"Materials Data on Sr2SnSe5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274478.  https://www.osti.gov/servlets/purl/1274478. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1274478,

  title        = {Materials Data on Sr2SnSe5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2SnSe5 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.60 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.15–3.41 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.17–3.42 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.18–3.41 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se+1.60- atoms to form distorted corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.60 Å. In the second Sn4+ site, Sn4+ is bonded to five Se+1.60- atoms to form SnSe5 square pyramids that share a cornercorner with one SnSe4 tetrahedra and an edgeedge with one SnSe5 square pyramid. There are a spread of Sn–Se bond distances ranging from 2.58–3.06 Å. There are twelve inequivalent Se+1.60- sites. In the first Se+1.60- site, Se+1.60- is bonded in a 4-coordinate geometry to three Sr2+ and one Sn4+ atom. In the second Se+1.60- site, Se+1.60- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Se+1.60- atoms. Both Se–Se bond lengths are 2.45 Å. In the third Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.60- atom. In the fourth Se+1.60- site, Se+1.60- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Se+1.60- atoms. Both Se–Se bond lengths are 2.48 Å. In the fifth Se+1.60- site, Se+1.60- is bonded to four Sr2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Sn trigonal bipyramids. In the sixth Se+1.60- site, Se+1.60- is bonded in a rectangular see-saw-like geometry to two equivalent Sr2+ and two equivalent Sn4+ atoms. In the seventh Se+1.60- site, Se+1.60- is bonded in a rectangular see-saw-like geometry to two equivalent Sr2+ and two equivalent Sn4+ atoms. In the eighth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to three Sr2+ and two Sn4+ atoms. In the ninth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.60- atom. In the tenth Se+1.60- site, Se+1.60- is bonded to four Sr2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Sn trigonal bipyramids. In the eleventh Se+1.60- site, Se+1.60- is bonded to four Sr2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Sn trigonal bipyramids. In the twelfth Se+1.60- site, Se+1.60- is bonded to four Sr2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Sn trigonal bipyramids.},

  doi          = {10.17188/1274478},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1274478

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