Materials Data on Ba2I2O by Materials Project

doi:10.17188/1267513

Title: Materials Data on Ba2I2O by Materials Project

Abstract

Ba2OI2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ba2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and five equivalent I1- atoms. Both Ba–O bond lengths are 2.55 Å. There are a spread of Ba–I bond distances ranging from 3.64–3.81 Å. O2- is bonded to four equivalent Ba2+ atoms to form distorted edge-sharing OBa4 tetrahedra. I1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.

Publication Date:: 2020-07-15

Other Number(s):: mp-551835

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; Ba2I2O; Ba-I-O

OSTI Identifier:: 1267513

DOI:: 10.17188/1267513

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                    The Materials Project. Materials Data on Ba2I2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267513.

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                    The Materials Project. Materials Data on Ba2I2O by Materials Project.  United States.  doi:10.17188/1267513.

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                    The Materials Project. 2020.  
"Materials Data on Ba2I2O by Materials Project".  United States.  doi:10.17188/1267513.  https://www.osti.gov/servlets/purl/1267513. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1267513,

  title        = {Materials Data on Ba2I2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2OI2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ba2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and five equivalent I1- atoms. Both Ba–O bond lengths are 2.55 Å. There are a spread of Ba–I bond distances ranging from 3.64–3.81 Å. O2- is bonded to four equivalent Ba2+ atoms to form distorted edge-sharing OBa4 tetrahedra. I1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.},

  doi          = {10.17188/1267513},

  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)