Materials Data on Dy5(Ge5Rh2)2 by Materials Project

doi:10.17188/1753055

Title: Materials Data on Dy5(Ge5Rh2)2 by Materials Project

Abstract

Dy5(Rh2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Ge atoms. All Dy–Rh bond lengths are 3.23 Å. There are eight shorter (3.00 Å) and four longer (3.36 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded to four equivalent Rh and eight Ge atoms to form face-sharing DyGe8Rh4 cuboctahedra. All Dy–Rh bond lengths are 3.12 Å. There are a spread of Dy–Ge bond distances ranging from 2.96–3.13 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Rh and ten Ge atoms. All Dy–Rh bond lengths are 3.34 Å. There are a spread of Dy–Ge bond distances ranging from 3.25–3.34 Å. Rh is bonded in a 5-coordinate geometry to five Dy and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.58 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.46 Å. Inmore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1202174

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; Dy5(Ge5Rh2)2; Dy-Ge-Rh

OSTI Identifier:: 1753055

DOI:: https://doi.org/10.17188/1753055

Citation Formats


                    The Materials Project. Materials Data on Dy5(Ge5Rh2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753055.

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                    The Materials Project. Materials Data on Dy5(Ge5Rh2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753055

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                    The Materials Project. 2020.  
"Materials Data on Dy5(Ge5Rh2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753055.  https://www.osti.gov/servlets/purl/1753055. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1753055,

  title        = {Materials Data on Dy5(Ge5Rh2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Dy5(Rh2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Ge atoms. All Dy–Rh bond lengths are 3.23 Å. There are eight shorter (3.00 Å) and four longer (3.36 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded to four equivalent Rh and eight Ge atoms to form face-sharing DyGe8Rh4 cuboctahedra. All Dy–Rh bond lengths are 3.12 Å. There are a spread of Dy–Ge bond distances ranging from 2.96–3.13 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Rh and ten Ge atoms. All Dy–Rh bond lengths are 3.34 Å. There are a spread of Dy–Ge bond distances ranging from 3.25–3.34 Å. Rh is bonded in a 5-coordinate geometry to five Dy and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.58 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Dy, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Dy and two equivalent Rh atoms.},

  doi          = {10.17188/1753055},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1753055

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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)