Materials Data on SeCl4 by Materials Project

doi:10.17188/1264664

Title: Materials Data on SeCl4 by Materials Project

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Abstract

SeCl4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four SeCl4 clusters. there are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to six Cl1- atoms to form edge-sharing SeCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.22–2.80 Å. In the second Se4+ site, Se4+ is bonded to six Cl1- atoms to form distorted edge-sharing SeCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.21–2.84 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Se4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+more »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-540675

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; Cl-Se; SeCl4; crystal structure

OSTI Identifier:: 1264664

DOI:: https://doi.org/10.17188/1264664

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                    Materials Data on SeCl4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264664.

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                    Materials Data on SeCl4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264664

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                    2020.  
"Materials Data on SeCl4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264664.  https://www.osti.gov/servlets/purl/1264664. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1264664,

  title        = {Materials Data on SeCl4 by Materials Project},

  
  abstractNote = {SeCl4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four SeCl4 clusters. there are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to six Cl1- atoms to form edge-sharing SeCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.22–2.80 Å. In the second Se4+ site, Se4+ is bonded to six Cl1- atoms to form distorted edge-sharing SeCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.21–2.84 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Se4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Se4+ atoms.},

  doi          = {10.17188/1264664},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1264664

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