Materials Data on Na2IrO3 by Materials Project

doi:10.17188/1281987

Title: Materials Data on Na2IrO3 by Materials Project

Abstract

Na2IrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Na–O bond lengths are 2.32 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent IrO6 octahedra, edges with four equivalent IrO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are two shorter (2.28 Å) and four longer (2.51 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent IrO6 octahedra, edges with four equivalent IrO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Na–O bond distances ranging from 2.30–2.53 Å. Ir4+ is bondedmore »« less

Publication Date:: 2020-07-16

Other Number(s):: mp-754844

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; Na2IrO3; Ir-Na-O

OSTI Identifier:: 1281987

DOI:: 10.17188/1281987

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                    The Materials Project. Materials Data on Na2IrO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281987.

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                    The Materials Project. Materials Data on Na2IrO3 by Materials Project.  United States.  doi:10.17188/1281987.

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                    The Materials Project. 2020.  
"Materials Data on Na2IrO3 by Materials Project".  United States.  doi:10.17188/1281987.  https://www.osti.gov/servlets/purl/1281987. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1281987,

  title        = {Materials Data on Na2IrO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2IrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Na–O bond lengths are 2.32 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent IrO6 octahedra, edges with four equivalent IrO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are two shorter (2.28 Å) and four longer (2.51 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent IrO6 octahedra, edges with four equivalent IrO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Na–O bond distances ranging from 2.30–2.53 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are four shorter (2.06 Å) and two longer (2.07 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Ir4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing ONa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.},

  doi          = {10.17188/1281987},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)