Materials Data on GaI2 by Materials Project

doi:10.17188/1275882

Title: Materials Data on GaI2 by Materials Project

Abstract

GaI2 crystallizes in the trigonal R3c space group. The structure is one-dimensional and consists of eighteen GaI2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded to four I1- atoms to form distorted edge-sharing GaI4 trigonal pyramids. There are a spread of Ga–I bond distances ranging from 3.21–3.44 Å. In the second Ga2+ site, Ga2+ is bonded to four I1- atoms to form edge-sharing GaI4 tetrahedra. There are a spread of Ga–I bond distances ranging from 2.58–2.62 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Ga2+ atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two Ga2+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to two Ga2+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two Ga2+ atoms.

Publication Date:: 2020-04-29

Other Number(s):: mp-570738

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; GaI2; Ga-I

OSTI Identifier:: 1275882

DOI:: 10.17188/1275882

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                    The Materials Project. Materials Data on GaI2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275882.

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                    The Materials Project. Materials Data on GaI2 by Materials Project.  United States.  doi:10.17188/1275882.

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                    The Materials Project. 2020.  
"Materials Data on GaI2 by Materials Project".  United States.  doi:10.17188/1275882.  https://www.osti.gov/servlets/purl/1275882. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1275882,

  title        = {Materials Data on GaI2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {GaI2 crystallizes in the trigonal R3c space group. The structure is one-dimensional and consists of eighteen GaI2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded to four I1- atoms to form distorted edge-sharing GaI4 trigonal pyramids. There are a spread of Ga–I bond distances ranging from 3.21–3.44 Å. In the second Ga2+ site, Ga2+ is bonded to four I1- atoms to form edge-sharing GaI4 tetrahedra. There are a spread of Ga–I bond distances ranging from 2.58–2.62 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Ga2+ atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two Ga2+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to two Ga2+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two Ga2+ atoms.},

  doi          = {10.17188/1275882},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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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)