Materials Data on Ga4Bi3As by Materials Project

doi:10.17188/1707160

Title: Materials Data on Ga4Bi3As by Materials Project

Abstract

Ga4Bi3As is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Ga sites. In the first Ga site, Ga is bonded to three equivalent Bi and one As atom to form corner-sharing GaBi3As tetrahedra. All Ga–Bi bond lengths are 2.78 Å. The Ga–As bond length is 2.51 Å. In the second Ga site, Ga is bonded to four Bi atoms to form corner-sharing GaBi4 tetrahedra. There are three shorter (2.75 Å) and one longer (2.78 Å) Ga–Bi bond lengths. In the third Ga site, Ga is bonded to four Bi atoms to form corner-sharing GaBi4 tetrahedra. There are three shorter (2.76 Å) and one longer (2.77 Å) Ga–Bi bond lengths. In the fourth Ga site, Ga is bonded to one Bi and three equivalent As atoms to form corner-sharing GaBiAs3 tetrahedra. The Ga–Bi bond length is 2.81 Å. All Ga–As bond lengths are 2.68 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded to four Ga atoms to form BiGa4 tetrahedra that share corners with three equivalent AsGa4 tetrahedra and corners with nine BiGa4 tetrahedra. In the second Bi site, Bi is bonded to fourmore »« less

Publication Date:: 2020-05-04

Other Number(s):: mp-1224862

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; Ga4Bi3As; As-Bi-Ga

OSTI Identifier:: 1707160

DOI:: https://doi.org/10.17188/1707160

Citation Formats


                    The Materials Project. Materials Data on Ga4Bi3As by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707160.

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                    The Materials Project. Materials Data on Ga4Bi3As by Materials Project.  United States.  doi:https://doi.org/10.17188/1707160

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                    The Materials Project. 2020.  
"Materials Data on Ga4Bi3As by Materials Project".  United States.  doi:https://doi.org/10.17188/1707160.  https://www.osti.gov/servlets/purl/1707160. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1707160,

  title        = {Materials Data on Ga4Bi3As by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ga4Bi3As is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Ga sites. In the first Ga site, Ga is bonded to three equivalent Bi and one As atom to form corner-sharing GaBi3As tetrahedra. All Ga–Bi bond lengths are 2.78 Å. The Ga–As bond length is 2.51 Å. In the second Ga site, Ga is bonded to four Bi atoms to form corner-sharing GaBi4 tetrahedra. There are three shorter (2.75 Å) and one longer (2.78 Å) Ga–Bi bond lengths. In the third Ga site, Ga is bonded to four Bi atoms to form corner-sharing GaBi4 tetrahedra. There are three shorter (2.76 Å) and one longer (2.77 Å) Ga–Bi bond lengths. In the fourth Ga site, Ga is bonded to one Bi and three equivalent As atoms to form corner-sharing GaBiAs3 tetrahedra. The Ga–Bi bond length is 2.81 Å. All Ga–As bond lengths are 2.68 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded to four Ga atoms to form BiGa4 tetrahedra that share corners with three equivalent AsGa4 tetrahedra and corners with nine BiGa4 tetrahedra. In the second Bi site, Bi is bonded to four Ga atoms to form corner-sharing BiGa4 tetrahedra. In the third Bi site, Bi is bonded to four Ga atoms to form BiGa4 tetrahedra that share corners with three equivalent AsGa4 tetrahedra and corners with nine BiGa4 tetrahedra. As is bonded to four Ga atoms to form AsGa4 tetrahedra that share corners with six BiGa4 tetrahedra and corners with six equivalent AsGa4 tetrahedra.},

  doi          = {10.17188/1707160},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)