Materials Data on SbH8C2S2Br3N4O by Materials Project

doi:10.17188/1749750

Title: Materials Data on SbH8C2S2Br3N4O by Materials Project

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Abstract

(C2SbN4H8S2Br3)2O2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight water molecules and four C2SbN4H8S2Br3 clusters. In each C2SbN4H8S2Br3 cluster, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. The C–S bond length is 1.75 Å. Sb5+ is bonded to two equivalent S2- and four Br1- atoms to form edge-sharing SbS2Br4 octahedra. Both Sb–S bond lengths are 2.60 Å. There are a spread of Sb–Br bond distances ranging from 2.68–3.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1204309

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; SbH8C2S2Br3N4O; Br-C-H-N-O-S-Sb

OSTI Identifier:: 1749750

DOI:: https://doi.org/10.17188/1749750

Citation Formats


                    The Materials Project. Materials Data on SbH8C2S2Br3N4O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749750.

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                    The Materials Project. Materials Data on SbH8C2S2Br3N4O by Materials Project.  United States.  doi:https://doi.org/10.17188/1749750

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                    The Materials Project. 2020.  
"Materials Data on SbH8C2S2Br3N4O by Materials Project".  United States.  doi:https://doi.org/10.17188/1749750.  https://www.osti.gov/servlets/purl/1749750. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1749750,

  title        = {Materials Data on SbH8C2S2Br3N4O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(C2SbN4H8S2Br3)2O2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight water molecules and four C2SbN4H8S2Br3 clusters. In each C2SbN4H8S2Br3 cluster, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. The C–S bond length is 1.75 Å. Sb5+ is bonded to two equivalent S2- and four Br1- atoms to form edge-sharing SbS2Br4 octahedra. Both Sb–S bond lengths are 2.60 Å. There are a spread of Sb–Br bond distances ranging from 2.68–3.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a distorted water-like geometry to one C4+ and one Sb5+ atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Sb5+ atoms.},

  doi          = {10.17188/1749750},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1749750

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