Materials Data on SbCNCl4O by Materials Project

doi:10.17188/1270099

Title: Materials Data on SbCNCl4O by Materials Project

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Abstract

CSbNOCl4 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two CSbNOCl4 clusters. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.28 Å. Sb5+ is bonded in an octahedral geometry to one N3-, one O2-, and four Cl1- atoms. The Sb–N bond length is 2.30 Å. The Sb–O bond length is 2.21 Å. There are a spread of Sb–Cl bond distances ranging from 2.33–2.36 Å. N3- is bonded in a 3-coordinate geometry to two equivalent C4+ and one Sb5+ atom. O2- is bonded in a distorted L-shaped geometry to one C4+ and one Sb5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-557961

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; SbCNCl4O; C-Cl-N-O-Sb

OSTI Identifier:: 1270099

DOI:: https://doi.org/10.17188/1270099

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                    The Materials Project. Materials Data on SbCNCl4O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270099.

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                    The Materials Project. Materials Data on SbCNCl4O by Materials Project.  United States.  doi:https://doi.org/10.17188/1270099

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                    The Materials Project. 2020.  
"Materials Data on SbCNCl4O by Materials Project".  United States.  doi:https://doi.org/10.17188/1270099.  https://www.osti.gov/servlets/purl/1270099. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1270099,

  title        = {Materials Data on SbCNCl4O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CSbNOCl4 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two CSbNOCl4 clusters. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.28 Å. Sb5+ is bonded in an octahedral geometry to one N3-, one O2-, and four Cl1- atoms. The Sb–N bond length is 2.30 Å. The Sb–O bond length is 2.21 Å. There are a spread of Sb–Cl bond distances ranging from 2.33–2.36 Å. N3- is bonded in a 3-coordinate geometry to two equivalent C4+ and one Sb5+ atom. O2- is bonded in a distorted L-shaped geometry to one C4+ and one Sb5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.},

  doi          = {10.17188/1270099},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1270099

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