Materials Data on Si2NCl5 by Materials Project

doi:10.17188/1202682

Title: Materials Data on Si2NCl5 by Materials Project

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Abstract

Si2NCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Si2NCl5 clusters. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two equivalent N3- and two Cl1- atoms to form SiN2Cl2 tetrahedra that share corners with two equivalent SiNCl3 tetrahedra and an edgeedge with one SiN2Cl2 tetrahedra. Both Si–N bond lengths are 1.75 Å. Both Si–Cl bond lengths are 2.03 Å. In the second Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.71 Å. All Si–Cl bond lengths are 2.04 Å. N3- is bonded in a distorted T-shaped geometry to three Si4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bondmore » geometry to one Si4+ atom.« less

Publication Date:: 2020-07-14

Other Number(s):: mp-28583

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-N-Si; crystal structure; Si2NCl5

OSTI Identifier:: 1202682

DOI:: https://doi.org/10.17188/1202682

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                    Materials Data on Si2NCl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202682.

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                    Materials Data on Si2NCl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202682

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                    2020.  
"Materials Data on Si2NCl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202682.  https://www.osti.gov/servlets/purl/1202682. Pub date:Tue Jul 14 20:00:00 EDT 2020

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@article{osti_1202682,

  title        = {Materials Data on Si2NCl5 by Materials Project},

  
  abstractNote = {Si2NCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Si2NCl5 clusters. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two equivalent N3- and two Cl1- atoms to form SiN2Cl2 tetrahedra that share corners with two equivalent SiNCl3 tetrahedra and an edgeedge with one SiN2Cl2 tetrahedra. Both Si–N bond lengths are 1.75 Å. Both Si–Cl bond lengths are 2.03 Å. In the second Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.71 Å. All Si–Cl bond lengths are 2.04 Å. N3- is bonded in a distorted T-shaped geometry to three Si4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.},

  doi          = {10.17188/1202682},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1202682

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