Materials Data on H10C5SeS2BrN3 by Materials Project

doi:10.17188/1268353

Title: Materials Data on H10C5SeS2BrN3 by Materials Project

Abstract

C3H7NH3C2N2SeS2Br crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight trimethylazanium molecules and four C2N2SeS2Br clusters. In each C2N2SeS2Br cluster, there are two inequivalent C+1.20+ sites. In the first C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.67 Å. In the second C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.67 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C+1.20+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C+1.20+ atom. Se2- is bonded in a rectangular see-saw-like geometry to two S2- and two equivalent Br1- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Se–S bond lengths. There are one shorter (3.05 Å) and one longer (3.11 Å) Se–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-likemore »« less

Publication Date:: 2014-02-17

Other Number(s):: mp-600217

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; H10C5SeS2BrN3; Br-C-H-N-S-Se

OSTI Identifier:: 1268353

DOI:: https://doi.org/10.17188/1268353

Citation Formats


                    The Materials Project. Materials Data on H10C5SeS2BrN3 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1268353.

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                    The Materials Project. Materials Data on H10C5SeS2BrN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268353

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                    The Materials Project. 2014.  
"Materials Data on H10C5SeS2BrN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268353.  https://www.osti.gov/servlets/purl/1268353. Pub date:Mon Feb 17 00:00:00 EST 2014

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@article{osti_1268353,

  title        = {Materials Data on H10C5SeS2BrN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C3H7NH3C2N2SeS2Br crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight trimethylazanium molecules and four C2N2SeS2Br clusters. In each C2N2SeS2Br cluster, there are two inequivalent C+1.20+ sites. In the first C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.67 Å. In the second C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.67 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C+1.20+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C+1.20+ atom. Se2- is bonded in a rectangular see-saw-like geometry to two S2- and two equivalent Br1- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Se–S bond lengths. There are one shorter (3.05 Å) and one longer (3.11 Å) Se–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C+1.20+ and one Se2- atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one C+1.20+ and one Se2- atom. Br1- is bonded in a 1-coordinate geometry to two equivalent Se2- atoms.},

  doi          = {10.17188/1268353},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {2}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)