Materials Data on Mg14ZrCd by Materials Project

doi:10.17188/1672063

Title: Materials Data on Mg14ZrCd by Materials Project

Abstract

Mg14ZrCd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Zr atoms to form MgMg10Zr2 cuboctahedra that share corners with four equivalent CdMg12 cuboctahedra, corners with fourteen MgMg10Zr2 cuboctahedra, edges with two equivalent ZrMg12 cuboctahedra, edges with sixteen MgMg10Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with eighteen MgMg10Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.26 Å. Both Mg–Zr bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with fourteen MgMg10Zr2 cuboctahedra, edges with two equivalent CdMg12 cuboctahedra, edges with sixteen MgMg10Cd2 cuboctahedra, faces with two equivalent CdMg12 cuboctahedra, and faces with eighteen MgMg10Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 Å. Both Mg–Cd bond lengths are 3.20 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Zr atoms to form MgMg10Zr2 cuboctahedra that share corners with four equivalent CdMg12 cuboctahedra, corners with fourteenmore »« less

Publication Date:: 2017-05-17

Other Number(s):: mp-1027841

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; Mg14ZrCd; Cd-Mg-Zr

OSTI Identifier:: 1672063

DOI:: https://doi.org/10.17188/1672063

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                    The Materials Project. Materials Data on Mg14ZrCd by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1672063.

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                    The Materials Project. Materials Data on Mg14ZrCd by Materials Project.  United States.  doi:https://doi.org/10.17188/1672063

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                    The Materials Project. 2017.  
"Materials Data on Mg14ZrCd by Materials Project".  United States.  doi:https://doi.org/10.17188/1672063.  https://www.osti.gov/servlets/purl/1672063. Pub date:Wed May 17 00:00:00 EDT 2017

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@article{osti_1672063,

  title        = {Materials Data on Mg14ZrCd by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg14ZrCd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Zr atoms to form MgMg10Zr2 cuboctahedra that share corners with four equivalent CdMg12 cuboctahedra, corners with fourteen MgMg10Zr2 cuboctahedra, edges with two equivalent ZrMg12 cuboctahedra, edges with sixteen MgMg10Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with eighteen MgMg10Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.26 Å. Both Mg–Zr bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with fourteen MgMg10Zr2 cuboctahedra, edges with two equivalent CdMg12 cuboctahedra, edges with sixteen MgMg10Cd2 cuboctahedra, faces with two equivalent CdMg12 cuboctahedra, and faces with eighteen MgMg10Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 Å. Both Mg–Cd bond lengths are 3.20 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Zr atoms to form MgMg10Zr2 cuboctahedra that share corners with four equivalent CdMg12 cuboctahedra, corners with fourteen MgMg10Cd2 cuboctahedra, edges with two equivalent ZrMg12 cuboctahedra, edges with sixteen MgMg10Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with eighteen MgMg10Zr2 cuboctahedra. There are two shorter (3.14 Å) and four longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.20 Å. In the fourth Mg site, Mg is bonded to ten Mg, one Zr, and one Cd atom to form distorted MgMg10ZrCd cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent ZrMg12 cuboctahedra, edges with two equivalent CdMg12 cuboctahedra, edges with fourteen MgMg10Zr2 cuboctahedra, a faceface with one ZrMg12 cuboctahedra, a faceface with one CdMg12 cuboctahedra, and faces with eighteen MgMg10Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.26 Å. The Mg–Zr bond length is 3.13 Å. The Mg–Cd bond length is 3.12 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg10Zr2 cuboctahedra, faces with three equivalent ZrMg12 cuboctahedra, faces with three equivalent CdMg12 cuboctahedra, and faces with fourteen MgMg10Zr2 cuboctahedra. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with six equivalent ZrMg12 cuboctahedra, corners with twelve equivalent MgMg10Cd2 cuboctahedra, edges with eighteen MgMg10Zr2 cuboctahedra, faces with two equivalent CdMg12 cuboctahedra, and faces with eighteen MgMg10Zr2 cuboctahedra. Cd is bonded to twelve Mg atoms to form CdMg12 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve MgMg10Zr2 cuboctahedra, edges with eighteen MgMg10Cd2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with eighteen MgMg10Cd2 cuboctahedra.},

  doi          = {10.17188/1672063},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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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)