Materials Data on Li3LaAs2 by Materials Project

doi:10.17188/1350316

Title: Materials Data on Li3LaAs2 by Materials Project

Abstract

Li3LaAs2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent As3- atoms to form LiAs6 octahedra that share corners with twelve equivalent LaAs6 octahedra, corners with six equivalent LiAs4 tetrahedra, edges with six equivalent LiAs6 octahedra, faces with two equivalent LaAs6 octahedra, and faces with six equivalent LiAs4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. All Li–As bond lengths are 3.04 Å. In the second Li1+ site, Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent LiAs6 octahedra, corners with six equivalent LaAs6 octahedra, corners with six equivalent LiAs4 tetrahedra, edges with three equivalent LaAs6 octahedra, edges with three equivalent LiAs4 tetrahedra, and faces with three equivalent LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are three shorter (2.61 Å) and one longer (2.72 Å) Li–As bond lengths. La3+ is bonded to six equivalent As3- atoms to form LaAs6 octahedra that share corners with twelve equivalent LiAs6 octahedra, corners with twelve equivalent LiAs4 tetrahedra, edges with six equivalent LaAs6 octahedra, edges with six equivalent LiAs4 tetrahedra, and facesmore »« less

Publication Date:: 2020-07-16

Other Number(s):: mp-1018766

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; Li3LaAs2; As-La-Li

OSTI Identifier:: 1350316

DOI:: 10.17188/1350316

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                    The Materials Project. Materials Data on Li3LaAs2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1350316.

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                    The Materials Project. Materials Data on Li3LaAs2 by Materials Project.  United States.  doi:10.17188/1350316.

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                    The Materials Project. 2020.  
"Materials Data on Li3LaAs2 by Materials Project".  United States.  doi:10.17188/1350316.  https://www.osti.gov/servlets/purl/1350316. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1350316,

  title        = {Materials Data on Li3LaAs2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3LaAs2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent As3- atoms to form LiAs6 octahedra that share corners with twelve equivalent LaAs6 octahedra, corners with six equivalent LiAs4 tetrahedra, edges with six equivalent LiAs6 octahedra, faces with two equivalent LaAs6 octahedra, and faces with six equivalent LiAs4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. All Li–As bond lengths are 3.04 Å. In the second Li1+ site, Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent LiAs6 octahedra, corners with six equivalent LaAs6 octahedra, corners with six equivalent LiAs4 tetrahedra, edges with three equivalent LaAs6 octahedra, edges with three equivalent LiAs4 tetrahedra, and faces with three equivalent LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are three shorter (2.61 Å) and one longer (2.72 Å) Li–As bond lengths. La3+ is bonded to six equivalent As3- atoms to form LaAs6 octahedra that share corners with twelve equivalent LiAs6 octahedra, corners with twelve equivalent LiAs4 tetrahedra, edges with six equivalent LaAs6 octahedra, edges with six equivalent LiAs4 tetrahedra, and faces with two equivalent LiAs6 octahedra. The corner-sharing octahedral tilt angles are 48°. All La–As bond lengths are 3.11 Å. As3- is bonded in a 10-coordinate geometry to seven Li1+ and three equivalent La3+ atoms.},

  doi          = {10.17188/1350316},

  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)