Materials Data on BaH2CSNClO by Materials Project

doi:10.17188/1280334

Title: Materials Data on BaH2CSNClO by Materials Project

Abstract

BaCNH2SOCl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BaCNH2SOCl sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to two equivalent N3-, two equivalent S2-, one O2-, and four equivalent Cl1- atoms. Both Ba–N bond lengths are 2.95 Å. Both Ba–S bond lengths are 3.48 Å. The Ba–O bond length is 2.78 Å. There are three shorter (3.21 Å) and one longer (3.22 Å) Ba–Cl bond lengths. C4+ 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 1.64 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. O2- is bonded in a water-like geometry to one Ba2+ and two equivalent H1+ atoms. Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra.

Publication Date:: 2020-07-18

Other Number(s):: mp-643643

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; BaH2CSNClO; Ba-C-Cl-H-N-O-S

OSTI Identifier:: 1280334

DOI:: 10.17188/1280334

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                    The Materials Project. Materials Data on BaH2CSNClO by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280334.

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                    The Materials Project. Materials Data on BaH2CSNClO by Materials Project.  United States.  doi:10.17188/1280334.

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                    The Materials Project. 2020.  
"Materials Data on BaH2CSNClO by Materials Project".  United States.  doi:10.17188/1280334.  https://www.osti.gov/servlets/purl/1280334. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1280334,

  title        = {Materials Data on BaH2CSNClO by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCNH2SOCl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BaCNH2SOCl sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to two equivalent N3-, two equivalent S2-, one O2-, and four equivalent Cl1- atoms. Both Ba–N bond lengths are 2.95 Å. Both Ba–S bond lengths are 3.48 Å. The Ba–O bond length is 2.78 Å. There are three shorter (3.21 Å) and one longer (3.22 Å) Ba–Cl bond lengths. C4+ 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 1.64 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. O2- is bonded in a water-like geometry to one Ba2+ and two equivalent H1+ atoms. Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra.},

  doi          = {10.17188/1280334},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)