Materials Data on Tb6Br7 by Materials Project

doi:10.17188/1205321

Title: Materials Data on Tb6Br7 by Materials Project

Abstract

Tb6Br7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted rectangular see-saw-like geometry to four Br atoms. There are a spread of Tb–Br bond distances ranging from 2.82–3.08 Å. In the second Tb site, Tb is bonded in a 3-coordinate geometry to three Br atoms. There are one shorter (3.00 Å) and two longer (3.02 Å) Tb–Br bond lengths. In the third Tb site, Tb is bonded to five Br atoms to form distorted edge-sharing TbBr5 square pyramids. There are a spread of Tb–Br bond distances ranging from 2.88–3.17 Å. There are four inequivalent Br sites. In the first Br site, Br is bonded in a square co-planar geometry to four equivalent Tb atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms. In the third Br site, Br is bonded in a distorted see-saw-like geometry to four Tb atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms.

Publication Date:: 2020-07-15

Other Number(s):: mp-30985

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; Tb6Br7; Br-Tb

OSTI Identifier:: 1205321

DOI:: https://doi.org/10.17188/1205321

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                    The Materials Project. Materials Data on Tb6Br7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205321.

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                    The Materials Project. Materials Data on Tb6Br7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205321

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                    The Materials Project. 2020.  
"Materials Data on Tb6Br7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205321.  https://www.osti.gov/servlets/purl/1205321. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1205321,

  title        = {Materials Data on Tb6Br7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tb6Br7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted rectangular see-saw-like geometry to four Br atoms. There are a spread of Tb–Br bond distances ranging from 2.82–3.08 Å. In the second Tb site, Tb is bonded in a 3-coordinate geometry to three Br atoms. There are one shorter (3.00 Å) and two longer (3.02 Å) Tb–Br bond lengths. In the third Tb site, Tb is bonded to five Br atoms to form distorted edge-sharing TbBr5 square pyramids. There are a spread of Tb–Br bond distances ranging from 2.88–3.17 Å. There are four inequivalent Br sites. In the first Br site, Br is bonded in a square co-planar geometry to four equivalent Tb atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms. In the third Br site, Br is bonded in a distorted see-saw-like geometry to four Tb atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms.},

  doi          = {10.17188/1205321},

  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)