Materials Data on Zr5Se8 by Materials Project

doi:10.17188/1700385

Title: Materials Data on Zr5Se8 by Materials Project

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Abstract

Zr5Se8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Zr5Se8 sheet oriented in the (0, 0, 1) direction. there are five inequivalent Zr+3.20+ sites. In the first Zr+3.20+ site, Zr+3.20+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing ZrSe4 tetrahedra. There are a spread of Zr–Se bond distances ranging from 2.55–2.64 Å. In the second Zr+3.20+ site, Zr+3.20+ is bonded to four Se2- atoms to form corner-sharing ZrSe4 tetrahedra. There are a spread of Zr–Se bond distances ranging from 2.46–2.62 Å. In the third Zr+3.20+ site, Zr+3.20+ is bonded to four Se2- atoms to form corner-sharing ZrSe4 tetrahedra. There are a spread of Zr–Se bond distances ranging from 2.37–2.68 Å. In the fourth Zr+3.20+ site, Zr+3.20+ is bonded to four Se2- atoms to form a mixture of distorted corner and edge-sharing ZrSe4 tetrahedra. There are a spread of Zr–Se bond distances ranging from 2.38–2.87 Å. In the fifth Zr+3.20+ site, Zr+3.20+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.37–2.73 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2-more »« less

Publication Date:: 2019-01-12

Other Number(s):: mp-1215925

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; Se-Zr; Zr5Se8; crystal structure

OSTI Identifier:: 1700385

DOI:: https://doi.org/10.17188/1700385

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                    Materials Data on Zr5Se8 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1700385.

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                    Materials Data on Zr5Se8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1700385

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                    2019.  
"Materials Data on Zr5Se8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1700385.  https://www.osti.gov/servlets/purl/1700385. Pub date:Sat Jan 12 04:00:00 UTC 2019

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@article{osti_1700385,

  title        = {Materials Data on Zr5Se8 by Materials Project},

  
  abstractNote = {Zr5Se8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Zr5Se8 sheet oriented in the (0, 0, 1) direction. there are five inequivalent Zr+3.20+ sites. In the first Zr+3.20+ site, Zr+3.20+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing ZrSe4 tetrahedra. There are a spread of Zr–Se bond distances ranging from 2.55–2.64 Å. In the second Zr+3.20+ site, Zr+3.20+ is bonded to four Se2- atoms to form corner-sharing ZrSe4 tetrahedra. There are a spread of Zr–Se bond distances ranging from 2.46–2.62 Å. In the third Zr+3.20+ site, Zr+3.20+ is bonded to four Se2- atoms to form corner-sharing ZrSe4 tetrahedra. There are a spread of Zr–Se bond distances ranging from 2.37–2.68 Å. In the fourth Zr+3.20+ site, Zr+3.20+ is bonded to four Se2- atoms to form a mixture of distorted corner and edge-sharing ZrSe4 tetrahedra. There are a spread of Zr–Se bond distances ranging from 2.38–2.87 Å. In the fifth Zr+3.20+ site, Zr+3.20+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.37–2.73 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Zr+3.20+ atoms to form distorted edge-sharing SeZr5 square pyramids. In the second Se2- site, Se2- is bonded in a distorted see-saw-like geometry to four Zr+3.20+ atoms. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Zr+3.20+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Zr+3.20+ atoms. In the fifth Se2- site, Se2- is bonded in a single-bond geometry to one Zr+3.20+ atom. In the sixth Se2- site, Se2- is bonded in a linear geometry to two Zr+3.20+ atoms. In the seventh Se2- site, Se2- is bonded in a single-bond geometry to one Zr+3.20+ atom. In the eighth Se2- site, Se2- is bonded in a single-bond geometry to one Zr+3.20+ atom.},

  doi          = {10.17188/1700385},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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