Materials Data on BeVO3 by Materials Project

doi:10.17188/1729186

Title: Materials Data on BeVO3 by Materials Project

Abstract

BeVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent VO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.71 Å. V4+ is bonded to twelve equivalent O2- atoms to form VO12 cuboctahedra that share corners with twelve equivalent VO12 cuboctahedra, faces with six equivalent VO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All V–O bond lengths are 2.42 Å. O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent V4+ atoms.

Publication Date:: 2020-05-03

Other Number(s):: mp-1183449

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; BeVO3; Be-O-V

OSTI Identifier:: 1729186

DOI:: https://doi.org/10.17188/1729186

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                    The Materials Project. Materials Data on BeVO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729186.

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                    The Materials Project. Materials Data on BeVO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729186

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                    The Materials Project. 2020.  
"Materials Data on BeVO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729186.  https://www.osti.gov/servlets/purl/1729186. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1729186,

  title        = {Materials Data on BeVO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BeVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent VO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.71 Å. V4+ is bonded to twelve equivalent O2- atoms to form VO12 cuboctahedra that share corners with twelve equivalent VO12 cuboctahedra, faces with six equivalent VO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All V–O bond lengths are 2.42 Å. O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent V4+ atoms.},

  doi          = {10.17188/1729186},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1729186

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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)