Materials Data on Bi3IO4 by Materials Project

doi:10.17188/1301533

Title: Materials Data on Bi3IO4 by Materials Project

Abstract

Bi3O4I crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two equivalent I1- atoms. There are one shorter (2.14 Å) and two longer (2.16 Å) Bi–O bond lengths. There are one shorter (3.51 Å) and one longer (3.62 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. I1- is bonded in a 8-coordinate geometry to four equivalent Bi3+ atoms.

Publication Date:: 2020-04-29

Other Number(s):: mp-772910

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; Bi3IO4; Bi-I-O

OSTI Identifier:: 1301533

DOI:: 10.17188/1301533

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                    The Materials Project. Materials Data on Bi3IO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301533.

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                    The Materials Project. Materials Data on Bi3IO4 by Materials Project.  United States.  doi:10.17188/1301533.

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                    The Materials Project. 2020.  
"Materials Data on Bi3IO4 by Materials Project".  United States.  doi:10.17188/1301533.  https://www.osti.gov/servlets/purl/1301533. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1301533,

  title        = {Materials Data on Bi3IO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Bi3O4I crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two equivalent I1- atoms. There are one shorter (2.14 Å) and two longer (2.16 Å) Bi–O bond lengths. There are one shorter (3.51 Å) and one longer (3.62 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. I1- is bonded in a 8-coordinate geometry to four equivalent Bi3+ atoms.},

  doi          = {10.17188/1301533},

  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)