Materials Data on TaN3O8 by Materials Project

doi:10.17188/1741829

Title: Materials Data on TaN3O8 by Materials Project

Abstract

(TaO8)2(N2)3 crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of six ammonia molecules and two TaO8 clusters. In each TaO8 cluster, Ta5+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. All Ta–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and one O2- atom. The O–O bond length is 1.39 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and one O2- atom.

Publication Date:: 2020-05-03

Other Number(s):: mp-1208577

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; TaN3O8; N-O-Ta

OSTI Identifier:: 1741829

DOI:: https://doi.org/10.17188/1741829

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                    The Materials Project. Materials Data on TaN3O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1741829.

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                    The Materials Project. Materials Data on TaN3O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1741829

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                    The Materials Project. 2020.  
"Materials Data on TaN3O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1741829.  https://www.osti.gov/servlets/purl/1741829. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1741829,

  title        = {Materials Data on TaN3O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(TaO8)2(N2)3 crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of six ammonia molecules and two TaO8 clusters. In each TaO8 cluster, Ta5+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. All Ta–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and one O2- atom. The O–O bond length is 1.39 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and one O2- atom.},

  doi          = {10.17188/1741829},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1741829

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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)