Materials Data on SrZrSe3 by Materials Project

doi:10.17188/1265161

Title: Materials Data on SrZrSe3 by Materials Project

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Abstract

SrZrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.21–3.45 Å. Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.61–2.78 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three equivalent Zr4+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Zr4+ atoms. In the third Se2- site, Se2- is bonded to four equivalent Sr2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Zr square pyramids.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-541570

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; SrZrSe3; Se-Sr-Zr

OSTI Identifier:: 1265161

DOI:: https://doi.org/10.17188/1265161

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                    The Materials Project. Materials Data on SrZrSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1265161.

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                    The Materials Project. Materials Data on SrZrSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1265161

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                    The Materials Project. 2020.  
"Materials Data on SrZrSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1265161.  https://www.osti.gov/servlets/purl/1265161. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1265161,

  title        = {Materials Data on SrZrSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrZrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.21–3.45 Å. Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.61–2.78 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three equivalent Zr4+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Zr4+ atoms. In the third Se2- site, Se2- is bonded to four equivalent Sr2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Zr square pyramids.},

  doi          = {10.17188/1265161},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1265161

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