Materials Data on NaIO4 by Materials Project

doi:10.17188/1664056

Title: Materials Data on NaIO4 by Materials Project

Abstract

NaIO4 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one NaIO4 sheet oriented in the (0, 0, 1) direction. Na is bonded to seven O atoms to form distorted edge-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.31–2.76 Å. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Na and one I atom to form a mixture of distorted edge and corner-sharing ONa3I trigonal pyramids. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the fourth O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. I is bonded in a distorted trigonal non-coplanar geometry to three O atoms.

Publication Date:: 2020-07-16

Other Number(s):: mp-1103574

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; NaIO4; I-Na-O

OSTI Identifier:: 1664056

DOI:: https://doi.org/10.17188/1664056

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                    The Materials Project. Materials Data on NaIO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1664056.

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                    The Materials Project. Materials Data on NaIO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664056

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                    The Materials Project. 2020.  
"Materials Data on NaIO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664056.  https://www.osti.gov/servlets/purl/1664056. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1664056,

  title        = {Materials Data on NaIO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaIO4 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one NaIO4 sheet oriented in the (0, 0, 1) direction. Na is bonded to seven O atoms to form distorted edge-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.31–2.76 Å. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Na and one I atom to form a mixture of distorted edge and corner-sharing ONa3I trigonal pyramids. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the fourth O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. I is bonded in a distorted trigonal non-coplanar geometry to three O atoms.},

  doi          = {10.17188/1664056},

  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)