Materials Data on AlPS4 by Materials Project

doi:10.17188/1201684

Title: Materials Data on AlPS4 by Materials Project

Abstract

AlPS4 is Silicon Disuphide-derived structured and crystallizes in the orthorhombic P222 space group. The structure is one-dimensional and consists of two AlPS4 ribbons oriented in the (0, 1, 0) direction. Al3+ is bonded to four equivalent S2- atoms to form distorted AlS4 tetrahedra that share edges with two equivalent PS4 tetrahedra. All Al–S bond lengths are 2.27 Å. P5+ is bonded to four equivalent S2- atoms to form PS4 tetrahedra that share edges with two equivalent AlS4 tetrahedra. All P–S bond lengths are 2.07 Å. S2- is bonded in an L-shaped geometry to one Al3+ and one P5+ atom.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-14

Other Number(s):: mp-27462

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; AlPS4; Al-P-S

OSTI Identifier:: 1201684

DOI:: 10.17188/1201684

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on AlPS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201684.

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                    Persson, Kristin, & Project, Materials. Materials Data on AlPS4 by Materials Project.  United States.  doi:10.17188/1201684.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on AlPS4 by Materials Project".  United States.  doi:10.17188/1201684.  https://www.osti.gov/servlets/purl/1201684. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1201684,

  title        = {Materials Data on AlPS4 by Materials Project},

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

  abstractNote = {AlPS4 is Silicon Disuphide-derived structured and crystallizes in the orthorhombic P222 space group. The structure is one-dimensional and consists of two AlPS4 ribbons oriented in the (0, 1, 0) direction. Al3+ is bonded to four equivalent S2- atoms to form distorted AlS4 tetrahedra that share edges with two equivalent PS4 tetrahedra. All Al–S bond lengths are 2.27 Å. P5+ is bonded to four equivalent S2- atoms to form PS4 tetrahedra that share edges with two equivalent AlS4 tetrahedra. All P–S bond lengths are 2.07 Å. S2- is bonded in an L-shaped geometry to one Al3+ and one P5+ atom.},

  doi          = {10.17188/1201684},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)
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