Materials Data on Bi2(SO4)3 by Materials Project

doi:10.17188/1298432

Title: Materials Data on Bi2(SO4)3 by Materials Project

Abstract

Bi2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.33 Å) and three longer (2.37 Å) Bi–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–41°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-05-03

Other Number(s):: mp-768482

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; Bi2(SO4)3; Bi-O-S

OSTI Identifier:: 1298432

DOI:: 10.17188/1298432

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on Bi2(SO4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298432.

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                    Persson, Kristin, & Project, Materials. Materials Data on Bi2(SO4)3 by Materials Project.  United States.  doi:10.17188/1298432.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on Bi2(SO4)3 by Materials Project".  United States.  doi:10.17188/1298432.  https://www.osti.gov/servlets/purl/1298432. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1298432,

  title        = {Materials Data on Bi2(SO4)3 by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {Bi2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.33 Å) and three longer (2.37 Å) Bi–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–41°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom.},

  doi          = {10.17188/1298432},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: 10.17188/1298432

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The Materials Project

Persson, Kristin

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)