Materials Data on Tb2Ti3Ge4 by Materials Project

doi:10.17188/1197131

Title: Materials Data on Tb2Ti3Ge4 by Materials Project

Abstract

Tb2Ti3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.59–2.78 Å. In the second Ti site, Ti is bonded to six Ge atoms to form corner-sharing TiGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–Ge bond distances ranging from 2.73–2.87 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tb, six Ti, and one Ge atom. The Ge–Ge bond length is 2.70 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four Ti, and one Ge atom. The Ge–Ge bond length is 2.79 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four Ti, and one Ge atom.

Publication Date:: 2020-05-02

Other Number(s):: mp-21712

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; Tb2Ti3Ge4; Ge-Tb-Ti

OSTI Identifier:: 1197131

DOI:: https://doi.org/10.17188/1197131

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                    The Materials Project. Materials Data on Tb2Ti3Ge4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197131.

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                    The Materials Project. Materials Data on Tb2Ti3Ge4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197131

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                    The Materials Project. 2020.  
"Materials Data on Tb2Ti3Ge4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197131.  https://www.osti.gov/servlets/purl/1197131. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1197131,

  title        = {Materials Data on Tb2Ti3Ge4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tb2Ti3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.59–2.78 Å. In the second Ti site, Ti is bonded to six Ge atoms to form corner-sharing TiGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–Ge bond distances ranging from 2.73–2.87 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tb, six Ti, and one Ge atom. The Ge–Ge bond length is 2.70 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four Ti, and one Ge atom. The Ge–Ge bond length is 2.79 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four Ti, and one Ge atom.},

  doi          = {10.17188/1197131},

  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)