Materials Data on OsC by Materials Project

doi:10.17188/1286632

Title: Materials Data on OsC by Materials Project

Abstract

COs is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Os2- is bonded to six equivalent C2+ atoms to form a mixture of distorted corner, edge, and face-sharing OsC6 pentagonal pyramids. All Os–C bond lengths are 2.18 Å. C2+ is bonded to six equivalent Os2- atoms to form a mixture of distorted corner, edge, and face-sharing COs6 pentagonal pyramids.

Publication Date:: 2020-07-16

Other Number(s):: mp-7142

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; OsC; C-Os

OSTI Identifier:: 1286632

DOI:: 10.17188/1286632

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                    The Materials Project. Materials Data on OsC by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286632.

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                    The Materials Project. Materials Data on OsC by Materials Project.  United States.  doi:10.17188/1286632.

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                    The Materials Project. 2020.  
"Materials Data on OsC by Materials Project".  United States.  doi:10.17188/1286632.  https://www.osti.gov/servlets/purl/1286632. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1286632,

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

  author       = {The Materials Project},

  abstractNote = {COs is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Os2- is bonded to six equivalent C2+ atoms to form a mixture of distorted corner, edge, and face-sharing OsC6 pentagonal pyramids. All Os–C bond lengths are 2.18 Å. C2+ is bonded to six equivalent Os2- atoms to form a mixture of distorted corner, edge, and face-sharing COs6 pentagonal pyramids.},

  doi          = {10.17188/1286632},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: 10.17188/1286632

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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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Materials Data on OsC by Materials Project

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COs is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Os2- is bonded in a body-centered cubic geometry to eight equivalent C2+ atoms. All Os–C bond lengths are 2.34 Å. C2+ is bonded in a body-centered cubic geometry to eight equivalent Os2- atoms.
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COs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Os2- is bonded to six equivalent C2+ atoms to form a mixture of edge, face, and corner-sharing OsC6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Os–C bond lengths are 2.18 Å. C2+ is bonded to six equivalent Os2- atoms to form a mixture of distorted edge and corner-sharing COs6 pentagonal pyramids.
Materials Data on OsC by Materials Project

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COs crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Os2- is bonded to four equivalent C2+ atoms to form corner-sharing OsC4 trigonal pyramids. There are one shorter (2.03 Å) and three longer (2.06 Å) Os–C bond lengths. C2+ is bonded in a rectangular see-saw-like geometry to four equivalent Os2- atoms.

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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)