Materials Data on BiSeBr by Materials Project

doi:10.17188/1275225

Title: Materials Data on BiSeBr by Materials Project

Abstract

BiSeBr crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two BiSeBr ribbons oriented in the (1, 0, 0) direction. Bi3+ is bonded to three equivalent Se2- and two equivalent Br1- atoms to form edge-sharing BiSe3Br2 square pyramids. There are one shorter (2.75 Å) and two longer (2.88 Å) Bi–Se bond lengths. Both Bi–Br bond lengths are 3.06 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Bi3+ atoms.

Publication Date:: 2017-05-10

Other Number(s):: mp-569707

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; BiSeBr; Bi-Br-Se

OSTI Identifier:: 1275225

DOI:: 10.17188/1275225

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                    The Materials Project. Materials Data on BiSeBr by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1275225.

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                    The Materials Project. Materials Data on BiSeBr by Materials Project.  United States.  doi:10.17188/1275225.

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                    The Materials Project. 2017.  
"Materials Data on BiSeBr by Materials Project".  United States.  doi:10.17188/1275225.  https://www.osti.gov/servlets/purl/1275225. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1275225,

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

  author       = {The Materials Project},

  abstractNote = {BiSeBr crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two BiSeBr ribbons oriented in the (1, 0, 0) direction. Bi3+ is bonded to three equivalent Se2- and two equivalent Br1- atoms to form edge-sharing BiSe3Br2 square pyramids. There are one shorter (2.75 Å) and two longer (2.88 Å) Bi–Se bond lengths. Both Bi–Br bond lengths are 3.06 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Bi3+ atoms.},

  doi          = {10.17188/1275225},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  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)