Materials Data on CsYSeCl2O3 by Materials Project

doi:10.17188/1268666

Title: Materials Data on CsYSeCl2O3 by Materials Project

Abstract

CsYSeO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one O2- and six Cl1- atoms. The Cs–O bond length is 3.24 Å. There are a spread of Cs–Cl bond distances ranging from 3.43–3.97 Å. Y3+ is bonded to five O2- and two Cl1- atoms to form edge-sharing YCl2O5 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.32–2.45 Å. There are one shorter (2.66 Å) and one longer (2.67 Å) Y–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two 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 Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Y3+, and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to threemore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-555160

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; CsYSeCl2O3; Cl-Cs-O-Se-Y

OSTI Identifier:: 1268666

DOI:: 10.17188/1268666

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                    The Materials Project. Materials Data on CsYSeCl2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268666.

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                    The Materials Project. Materials Data on CsYSeCl2O3 by Materials Project.  United States.  doi:10.17188/1268666.

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                    The Materials Project. 2020.  
"Materials Data on CsYSeCl2O3 by Materials Project".  United States.  doi:10.17188/1268666.  https://www.osti.gov/servlets/purl/1268666. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1268666,

  title        = {Materials Data on CsYSeCl2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsYSeO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one O2- and six Cl1- atoms. The Cs–O bond length is 3.24 Å. There are a spread of Cs–Cl bond distances ranging from 3.43–3.97 Å. Y3+ is bonded to five O2- and two Cl1- atoms to form edge-sharing YCl2O5 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.32–2.45 Å. There are one shorter (2.66 Å) and one longer (2.67 Å) Y–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two 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 Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Y3+, and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Y3+ atom.},

  doi          = {10.17188/1268666},

  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)