Materials Data on Cr11Ge19 by Materials Project

doi:10.17188/1276746

Title: Materials Data on Cr11Ge19 by Materials Project

Abstract

Cr11Ge19 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are twelve inequivalent Cr sites. In the first Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.46–2.63 Å. In the second Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.43–2.81 Å. In the third Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.45–2.66 Å. In the fourth Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.44–2.75 Å. In the fifth Cr site, Cr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.44–2.70 Å. In the sixth Cr site, Cr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.43–2.69 Å. In the seventh Cr site, Cr is bonded in a 8-coordinate geometry to eightmore »« less

Publication Date:: 2014-02-14

Other Number(s):: mp-579963

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; Cr11Ge19; Cr-Ge

OSTI Identifier:: 1276746

DOI:: https://doi.org/10.17188/1276746

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                    The Materials Project. Materials Data on Cr11Ge19 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1276746.

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                    The Materials Project. Materials Data on Cr11Ge19 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276746

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                    The Materials Project. 2014.  
"Materials Data on Cr11Ge19 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276746.  https://www.osti.gov/servlets/purl/1276746. Pub date:Fri Feb 14 00:00:00 EST 2014

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@article{osti_1276746,

  title        = {Materials Data on Cr11Ge19 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr11Ge19 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are twelve inequivalent Cr sites. In the first Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.46–2.63 Å. In the second Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.43–2.81 Å. In the third Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.45–2.66 Å. In the fourth Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.44–2.75 Å. In the fifth Cr site, Cr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.44–2.70 Å. In the sixth Cr site, Cr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.43–2.69 Å. In the seventh Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.49–2.59 Å. In the eighth Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.43–2.89 Å. In the ninth Cr site, Cr is bonded in a 6-coordinate geometry to six Ge atoms. There are four shorter (2.45 Å) and two longer (2.70 Å) Cr–Ge bond lengths. In the tenth Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.44–2.70 Å. In the eleventh Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.47–2.61 Å. In the twelfth Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (2.51 Å) and four longer (2.58 Å) Cr–Ge bond lengths. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to five Cr atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Cr atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to five Cr atoms. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to four Cr atoms. In the fifth Ge site, Ge is bonded in a 4-coordinate geometry to four Cr atoms. In the sixth Ge site, Ge is bonded in a 4-coordinate geometry to four Cr atoms. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to four Cr atoms. In the eighth Ge site, Ge is bonded in a 4-coordinate geometry to four Cr atoms. In the ninth Ge site, Ge is bonded in a 4-coordinate geometry to four Cr atoms. In the tenth Ge site, Ge is bonded in a 2-coordinate geometry to five Cr atoms.},

  doi          = {10.17188/1276746},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {2}

}

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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)