Materials Data on Na3UO4 by Materials Project

doi:10.17188/1206895

Title: Materials Data on Na3UO4 by Materials Project

Abstract

Na3UO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent UO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are two shorter (2.36 Å) and four longer (2.47 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.63 Å) and two longer (2.67 Å) Na–O bond lengths. U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with two equivalent UO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.03 Å) and four longer (2.28 Å) U–O bond lengths. There are two inequivalent O2- sites. In the firstmore »« less

Publication Date:: 2020-07-20

Other Number(s):: mp-34842

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; Na3UO4; Na-O-U

OSTI Identifier:: 1206895

DOI:: 10.17188/1206895

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                    The Materials Project. Materials Data on Na3UO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206895.

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                    The Materials Project. Materials Data on Na3UO4 by Materials Project.  United States.  doi:10.17188/1206895.

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                    The Materials Project. 2020.  
"Materials Data on Na3UO4 by Materials Project".  United States.  doi:10.17188/1206895.  https://www.osti.gov/servlets/purl/1206895. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1206895,

  title        = {Materials Data on Na3UO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3UO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent UO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are two shorter (2.36 Å) and four longer (2.47 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.63 Å) and two longer (2.67 Å) Na–O bond lengths. U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with two equivalent UO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.03 Å) and four longer (2.28 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one U5+ atom to form a mixture of distorted edge and corner-sharing ONa5U octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent U5+ atoms to form ONa4U2 octahedra that share corners with six equivalent ONa4U2 octahedra and edges with twelve ONa5U octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1206895},

  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)