Materials Data on Ba2LiUO6 by Materials Project

doi:10.17188/1727242

Title: Materials Data on Ba2LiUO6 by Materials Project

Abstract

LiBa2UO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are four shorter (2.18 Å) and two longer (2.20 Å) Li–O bond lengths. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.13 Å. U is bonded to six O atoms to form UO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. All U–O bond lengths are 2.06 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Li, four equivalent Ba, and one U atom. In the second O site, O is bonded in a distorted linear geometry to onemore »« less

Publication Date:: 2020-05-03

Other Number(s):: mp-1214701

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; Ba2LiUO6; Ba-Li-O-U

OSTI Identifier:: 1727242

DOI:: https://doi.org/10.17188/1727242

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                    The Materials Project. Materials Data on Ba2LiUO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1727242.

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                    The Materials Project. Materials Data on Ba2LiUO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1727242

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                    The Materials Project. 2020.  
"Materials Data on Ba2LiUO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1727242.  https://www.osti.gov/servlets/purl/1727242. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1727242,

  title        = {Materials Data on Ba2LiUO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiBa2UO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are four shorter (2.18 Å) and two longer (2.20 Å) Li–O bond lengths. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.13 Å. U is bonded to six O atoms to form UO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. All U–O bond lengths are 2.06 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Li, four equivalent Ba, and one U atom. In the second O site, O is bonded in a distorted linear geometry to one Li, four equivalent Ba, and one U atom. In the third O site, O is bonded in a distorted linear geometry to one Li, four equivalent Ba, and one U atom.},

  doi          = {10.17188/1727242},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)