Materials Data on Sr(FeS2)2 by Materials Project

doi:10.17188/1263227

Title: Materials Data on Sr(FeS2)2 by Materials Project

Abstract

Sr(FeS2)2 crystallizes in the orthorhombic Pban space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. All Sr–S bond lengths are 3.13 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. All Sr–S bond lengths are 3.13 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. All Sr–S bond lengths are 3.13 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are one shorter (2.14 Å) and three longer (2.15 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are three shorter (2.14 Å) and one longer (2.15 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Fe3+ atoms. Inmore »« less

Publication Date:: 2017-06-07

Other Number(s):: mp-530391

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; Sr(FeS2)2; Fe-S-Sr

OSTI Identifier:: 1263227

DOI:: https://doi.org/10.17188/1263227

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                    The Materials Project. Materials Data on Sr(FeS2)2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1263227.

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                    The Materials Project. Materials Data on Sr(FeS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1263227

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                    The Materials Project. 2017.  
"Materials Data on Sr(FeS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1263227.  https://www.osti.gov/servlets/purl/1263227. Pub date:Wed Jun 07 00:00:00 EDT 2017

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@article{osti_1263227,

  title        = {Materials Data on Sr(FeS2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr(FeS2)2 crystallizes in the orthorhombic Pban space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. All Sr–S bond lengths are 3.13 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. All Sr–S bond lengths are 3.13 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. All Sr–S bond lengths are 3.13 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are one shorter (2.14 Å) and three longer (2.15 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are three shorter (2.14 Å) and one longer (2.15 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Fe3+ atoms.},

  doi          = {10.17188/1263227},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1263227

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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)