Materials Data on Tb2Fe2Si2C by Materials Project

doi:10.17188/1281398

Title: Materials Data on Tb2Fe2Si2C by Materials Project

Abstract

Tb2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Tb–Si bond distances ranging from 3.00–3.05 Å. Both Tb–C bond lengths are 2.58 Å. Fe3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.29 Å) and one longer (2.31 Å) Fe–Si bond lengths. The Fe–C bond length is 1.79 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Tb3+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.75 Å. C4- is bonded to four equivalent Tb3+ and two equivalent Fe3+ atoms to form distorted edge-sharing CTb4Fe2 octahedra.

Publication Date:: 2020-07-14

Other Number(s):: mp-6624

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; Tb2Fe2Si2C; C-Fe-Si-Tb

OSTI Identifier:: 1281398

DOI:: https://doi.org/10.17188/1281398

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                    The Materials Project. Materials Data on Tb2Fe2Si2C by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281398.

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                    The Materials Project. Materials Data on Tb2Fe2Si2C by Materials Project.  United States.  doi:https://doi.org/10.17188/1281398

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                    The Materials Project. 2020.  
"Materials Data on Tb2Fe2Si2C by Materials Project".  United States.  doi:https://doi.org/10.17188/1281398.  https://www.osti.gov/servlets/purl/1281398. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1281398,

  title        = {Materials Data on Tb2Fe2Si2C by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tb2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Tb–Si bond distances ranging from 3.00–3.05 Å. Both Tb–C bond lengths are 2.58 Å. Fe3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.29 Å) and one longer (2.31 Å) Fe–Si bond lengths. The Fe–C bond length is 1.79 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Tb3+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.75 Å. C4- is bonded to four equivalent Tb3+ and two equivalent Fe3+ atoms to form distorted edge-sharing CTb4Fe2 octahedra.},

  doi          = {10.17188/1281398},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1281398

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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)