Materials Data on BiSeClO3 by Materials Project

doi:10.17188/1269318

Title: Materials Data on BiSeClO3 by Materials Project

Abstract

BiSeO3Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.72 Å. There are one shorter (2.73 Å) and one longer (2.95 Å) Bi–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ and one Se4+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms.

Publication Date:: 2020-07-24

Other Number(s):: mp-556378

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; BiSeClO3; Bi-Cl-O-Se

OSTI Identifier:: 1269318

DOI:: https://doi.org/10.17188/1269318

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                    The Materials Project. Materials Data on BiSeClO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269318.

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                    The Materials Project. Materials Data on BiSeClO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269318

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                    The Materials Project. 2020.  
"Materials Data on BiSeClO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269318.  https://www.osti.gov/servlets/purl/1269318. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1269318,

  title        = {Materials Data on BiSeClO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BiSeO3Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.72 Å. There are one shorter (2.73 Å) and one longer (2.95 Å) Bi–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ and one Se4+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms.},

  doi          = {10.17188/1269318},

  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)