Materials Data on CsMgAs(H3O2)2 by Materials Project

doi:10.17188/1745950

Title: Materials Data on CsMgAs(H3O2)2 by Materials Project

Abstract

CsMgAs(H3O2)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent H1+ and four equivalent O2- atoms to form distorted CsH6O4 tetrahedra that share corners with six equivalent MgH6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–H bond lengths are 3.13 Å. All Cs–O bond lengths are 2.74 Å. Mg2+ is bonded to six equivalent H1+ atoms to form MgH6 octahedra that share corners with six equivalent CsH6O4 tetrahedra. All Mg–H bond lengths are 2.02 Å. As1- is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CsH6O4 tetrahedra. All As–O bond lengths are 1.72 Å. H1+ is bonded in a single-bond geometry to one Cs1+ and one Mg2+ atom. O2- is bonded in a distorted linear geometry to one Cs1+ and one As1- atom.

Publication Date:: 2020-05-03

Other Number(s):: mp-1213043

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; CsMgAs(H3O2)2; As-Cs-H-Mg-O

OSTI Identifier:: 1745950

DOI:: https://doi.org/10.17188/1745950

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                    The Materials Project. Materials Data on CsMgAs(H3O2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1745950.

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                    The Materials Project. Materials Data on CsMgAs(H3O2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1745950

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                    The Materials Project. 2020.  
"Materials Data on CsMgAs(H3O2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1745950.  https://www.osti.gov/servlets/purl/1745950. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1745950,

  title        = {Materials Data on CsMgAs(H3O2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsMgAs(H3O2)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent H1+ and four equivalent O2- atoms to form distorted CsH6O4 tetrahedra that share corners with six equivalent MgH6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–H bond lengths are 3.13 Å. All Cs–O bond lengths are 2.74 Å. Mg2+ is bonded to six equivalent H1+ atoms to form MgH6 octahedra that share corners with six equivalent CsH6O4 tetrahedra. All Mg–H bond lengths are 2.02 Å. As1- is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CsH6O4 tetrahedra. All As–O bond lengths are 1.72 Å. H1+ is bonded in a single-bond geometry to one Cs1+ and one Mg2+ atom. O2- is bonded in a distorted linear geometry to one Cs1+ and one As1- atom.},

  doi          = {10.17188/1745950},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)