Materials Data on Ho4CdCo by Materials Project

doi:10.17188/1275670

Title: Materials Data on Ho4CdCo by Materials Project

Abstract

Ho4CoCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cd atoms. Both Ho–Co bond lengths are 3.41 Å. Both Ho–Cd bond lengths are 3.21 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent Cd atoms. Both Ho–Co bond lengths are 2.74 Å. Both Ho–Cd bond lengths are 3.45 Å. In the third Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Co and three equivalent Cd atoms. All Ho–Co bond lengths are 2.76 Å. All Ho–Cd bond lengths are 3.42 Å. Co is bonded in a 6-coordinate geometry to nine Ho atoms. Cd is bonded to nine Ho and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdHo9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.05 Å.

Publication Date:: 2020-07-20

Other Number(s):: mp-570404

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; Ho4CdCo; Cd-Co-Ho

OSTI Identifier:: 1275670

DOI:: 10.17188/1275670

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                    The Materials Project. Materials Data on Ho4CdCo by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275670.

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                    The Materials Project. Materials Data on Ho4CdCo by Materials Project.  United States.  doi:10.17188/1275670.

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                    The Materials Project. 2020.  
"Materials Data on Ho4CdCo by Materials Project".  United States.  doi:10.17188/1275670.  https://www.osti.gov/servlets/purl/1275670. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1275670,

  title        = {Materials Data on Ho4CdCo by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ho4CoCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cd atoms. Both Ho–Co bond lengths are 3.41 Å. Both Ho–Cd bond lengths are 3.21 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent Cd atoms. Both Ho–Co bond lengths are 2.74 Å. Both Ho–Cd bond lengths are 3.45 Å. In the third Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Co and three equivalent Cd atoms. All Ho–Co bond lengths are 2.76 Å. All Ho–Cd bond lengths are 3.42 Å. Co is bonded in a 6-coordinate geometry to nine Ho atoms. Cd is bonded to nine Ho and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdHo9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.05 Å.},

  doi          = {10.17188/1275670},

  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)