Materials Data on Tb6RhBr10 by Materials Project

doi:10.17188/1655679

Title: Materials Data on Tb6RhBr10 by Materials Project

Abstract

Tb6RhBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to one Rh and five Br atoms to form a mixture of edge and corner-sharing TbRhBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Tb–Rh bond length is 2.74 Å. There are a spread of Tb–Br bond distances ranging from 2.82–3.08 Å. In the second Tb site, Tb is bonded to one Rh and five Br atoms to form a mixture of edge and corner-sharing TbRhBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Tb–Rh bond length is 2.71 Å. There are a spread of Tb–Br bond distances ranging from 2.85–3.10 Å. In the third Tb site, Tb is bonded to one Rh and five Br atoms to form a mixture of edge and corner-sharing TbRhBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Tb–Rh bond length is 2.68 Å. There are a spread of Tb–Br bond distances ranging from 2.91–3.11 Å. Rh is bonded in an octahedral geometry to six Tb atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded inmore »« less

Publication Date:: 2020-07-14

Other Number(s):: mp-1189825

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; Tb6RhBr10; Br-Rh-Tb

OSTI Identifier:: 1655679

DOI:: https://doi.org/10.17188/1655679

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                    The Materials Project. Materials Data on Tb6RhBr10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1655679.

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                    The Materials Project. Materials Data on Tb6RhBr10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1655679

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                    The Materials Project. 2020.  
"Materials Data on Tb6RhBr10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1655679.  https://www.osti.gov/servlets/purl/1655679. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1655679,

  title        = {Materials Data on Tb6RhBr10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tb6RhBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to one Rh and five Br atoms to form a mixture of edge and corner-sharing TbRhBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Tb–Rh bond length is 2.74 Å. There are a spread of Tb–Br bond distances ranging from 2.82–3.08 Å. In the second Tb site, Tb is bonded to one Rh and five Br atoms to form a mixture of edge and corner-sharing TbRhBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Tb–Rh bond length is 2.71 Å. There are a spread of Tb–Br bond distances ranging from 2.85–3.10 Å. In the third Tb site, Tb is bonded to one Rh and five Br atoms to form a mixture of edge and corner-sharing TbRhBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Tb–Rh bond length is 2.68 Å. There are a spread of Tb–Br bond distances ranging from 2.91–3.11 Å. Rh is bonded in an octahedral geometry to six Tb atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Tb atoms. In the second Br site, Br is bonded in a see-saw-like geometry to four Tb atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms. In the fourth Br site, Br is bonded in a T-shaped geometry to three Tb atoms. In the fifth Br site, Br is bonded in a T-shaped geometry to three Tb atoms.},

  doi          = {10.17188/1655679},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)