Materials Data on P4Se3I2 by Materials Project

doi:10.17188/1202208

Title: Materials Data on P4Se3I2 by Materials Project

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Abstract

P4Se3I2 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of eight 3,6-diiodo-2,5,7-triselena-1,3,4,6-tetraphosphabicyclo[2.2.1]heptane molecules. there are two inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.26 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P2+ site, P2+ is bonded in a water-like geometry to one Se2- and one I1- atom. The P–Se bond length is 2.30 Å. The P–I bond length is 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent P2+ atoms. I1- is bonded in a single-bond geometry to one P2+ atom.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-28089

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; P4Se3I2; I-P-Se

OSTI Identifier:: 1202208

DOI:: https://doi.org/10.17188/1202208

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                    The Materials Project. Materials Data on P4Se3I2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202208.

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                    The Materials Project. Materials Data on P4Se3I2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202208

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                    The Materials Project. 2020.  
"Materials Data on P4Se3I2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202208.  https://www.osti.gov/servlets/purl/1202208. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1202208,

  title        = {Materials Data on P4Se3I2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {P4Se3I2 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of eight 3,6-diiodo-2,5,7-triselena-1,3,4,6-tetraphosphabicyclo[2.2.1]heptane molecules. there are two inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.26 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P2+ site, P2+ is bonded in a water-like geometry to one Se2- and one I1- atom. The P–Se bond length is 2.30 Å. The P–I bond length is 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent P2+ atoms. I1- is bonded in a single-bond geometry to one P2+ atom.},

  doi          = {10.17188/1202208},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202208

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