Materials Data on LiAs by Materials Project

doi:10.17188/1307852

Title: Materials Data on LiAs by Materials Project

Abstract

LiAs crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six As1- atoms to form a mixture of distorted edge and corner-sharing LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 20–64°. There are a spread of Li–As bond distances ranging from 2.67–2.96 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As1- atoms. There are a spread of Li–As bond distances ranging from 2.67–2.94 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent As1- atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent As1- atoms.

Publication Date:: 2020-07-17

Other Number(s):: mp-7943

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; LiAs; As-Li

OSTI Identifier:: 1307852

DOI:: https://doi.org/10.17188/1307852

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                    The Materials Project. Materials Data on LiAs by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1307852.

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                    The Materials Project. Materials Data on LiAs by Materials Project.  United States.  doi:https://doi.org/10.17188/1307852

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                    The Materials Project. 2020.  
"Materials Data on LiAs by Materials Project".  United States.  doi:https://doi.org/10.17188/1307852.  https://www.osti.gov/servlets/purl/1307852. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1307852,

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

  author       = {The Materials Project},

  abstractNote = {LiAs crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six As1- atoms to form a mixture of distorted edge and corner-sharing LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 20–64°. There are a spread of Li–As bond distances ranging from 2.67–2.96 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As1- atoms. There are a spread of Li–As bond distances ranging from 2.67–2.94 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent As1- atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent As1- atoms.},

  doi          = {10.17188/1307852},

  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)