Materials Data on BiTeI by Materials Project

doi:10.17188/1199121

Title: Materials Data on BiTeI by Materials Project

Abstract

BiTeI is Calaverite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Bi3+ is bonded to three equivalent Te2- and three equivalent I1- atoms to form edge-sharing BiTe3I3 octahedra. All Bi–Te bond lengths are 3.07 Å. All Bi–I bond lengths are 3.30 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent I1- atoms. All Te–I bond lengths are 4.41 Å. I1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.

Publication Date:: 2020-07-15

Other Number(s):: mp-22965

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; BiTeI; Bi-I-Te

OSTI Identifier:: 1199121

DOI:: 10.17188/1199121

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                    The Materials Project. Materials Data on BiTeI by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199121.

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                    The Materials Project. Materials Data on BiTeI by Materials Project.  United States.  doi:10.17188/1199121.

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                    The Materials Project. 2020.  
"Materials Data on BiTeI by Materials Project".  United States.  doi:10.17188/1199121.  https://www.osti.gov/servlets/purl/1199121. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1199121,

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

  author       = {The Materials Project},

  abstractNote = {BiTeI is Calaverite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Bi3+ is bonded to three equivalent Te2- and three equivalent I1- atoms to form edge-sharing BiTe3I3 octahedra. All Bi–Te bond lengths are 3.07 Å. All Bi–I bond lengths are 3.30 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent I1- atoms. All Te–I bond lengths are 4.41 Å. I1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.},

  doi          = {10.17188/1199121},

  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)