Materials Data on Tb2Mn3Si5 by Materials Project

doi:10.17188/1272621

Title: Materials Data on Tb2Mn3Si5 by Materials Project

Abstract

Tb2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Tb–Si bond distances ranging from 2.80–3.12 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing MnSi6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–Si bond distances ranging from 2.37–2.43 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.39 Å) and two longer (2.62 Å) Mn–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Tb3+ and four equivalent Mn2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Tb3+, three Mn2+, and four Si+2.40- atoms. There are two shorter (2.51 Å) and two longer (2.73 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Tb3+, four Mn2+, and two equivalentmore » Si+2.40- atoms.« less

Publication Date:: 2020-06-05

Other Number(s):: mp-639228

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; Tb2Mn3Si5; Mn-Si-Tb

OSTI Identifier:: 1272621

DOI:: 10.17188/1272621

Citation Formats


                    The Materials Project. Materials Data on Tb2Mn3Si5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272621.

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                    The Materials Project. Materials Data on Tb2Mn3Si5 by Materials Project.  United States.  doi:10.17188/1272621.

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                    The Materials Project. 2020.  
"Materials Data on Tb2Mn3Si5 by Materials Project".  United States.  doi:10.17188/1272621.  https://www.osti.gov/servlets/purl/1272621. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1272621,

  title        = {Materials Data on Tb2Mn3Si5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tb2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Tb–Si bond distances ranging from 2.80–3.12 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing MnSi6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–Si bond distances ranging from 2.37–2.43 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.39 Å) and two longer (2.62 Å) Mn–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Tb3+ and four equivalent Mn2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Tb3+, three Mn2+, and four Si+2.40- atoms. There are two shorter (2.51 Å) and two longer (2.73 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Tb3+, four Mn2+, and two equivalent Si+2.40- atoms.},

  doi          = {10.17188/1272621},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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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)