Materials Data on H7C2SN4ClO4 by Materials Project

doi:10.17188/1663720

Title: Materials Data on H7C2SN4ClO4 by Materials Project

Abstract

C2N4H7SClO4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1mvgyg molecules and two ClO4 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

Publication Date:: 2019-01-12

Other Number(s):: mp-1204845

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; H7C2SN4ClO4; C-Cl-H-N-O-S

OSTI Identifier:: 1663720

DOI:: https://doi.org/10.17188/1663720

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                    The Materials Project. Materials Data on H7C2SN4ClO4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1663720.

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                    The Materials Project. Materials Data on H7C2SN4ClO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663720

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                    The Materials Project. 2019.  
"Materials Data on H7C2SN4ClO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663720.  https://www.osti.gov/servlets/purl/1663720. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1663720,

  title        = {Materials Data on H7C2SN4ClO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C2N4H7SClO4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1mvgyg molecules and two ClO4 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.},

  doi          = {10.17188/1663720},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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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)