Materials Data on Si3NCl9 by Materials Project

doi:10.17188/1282946

Title: Materials Data on Si3NCl9 by Materials Project

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Abstract

(Si3NCl8)2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one chlorine molecule and one Si3NCl8 cluster. In the Si3NCl8 cluster, there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form distorted corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.61 Å. There are two shorter (2.04 Å) and one longer (2.32 Å) Si–Cl bond lengths. 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 1.63 Å. There are a spread of Si–Cl bond distances ranging from 2.05–2.15 Å. In the third Si4+ site, Si4+ is bonded to four Cl1- atoms to form distorted corner-sharing SiCl4 tetrahedra. There are a spread of Si–Cl bond distances ranging from 2.04–2.76 Å. N3- is bonded in a bent 150 degrees geometry to two Si4+ atoms. There are eight 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-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-676128

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; Si3NCl9; Cl-N-Si

OSTI Identifier:: 1282946

DOI:: https://doi.org/10.17188/1282946

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                    The Materials Project. Materials Data on Si3NCl9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282946.

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                    The Materials Project. Materials Data on Si3NCl9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282946

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                    The Materials Project. 2020.  
"Materials Data on Si3NCl9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282946.  https://www.osti.gov/servlets/purl/1282946. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1282946,

  title        = {Materials Data on Si3NCl9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Si3NCl8)2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one chlorine molecule and one Si3NCl8 cluster. In the Si3NCl8 cluster, there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form distorted corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.61 Å. There are two shorter (2.04 Å) and one longer (2.32 Å) Si–Cl bond lengths. 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 1.63 Å. There are a spread of Si–Cl bond distances ranging from 2.05–2.15 Å. In the third Si4+ site, Si4+ is bonded to four Cl1- atoms to form distorted corner-sharing SiCl4 tetrahedra. There are a spread of Si–Cl bond distances ranging from 2.04–2.76 Å. N3- is bonded in a bent 150 degrees geometry to two Si4+ atoms. There are eight 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 bent 120 degrees geometry to two Si4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Si4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.},

  doi          = {10.17188/1282946},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1282946

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