Materials Data on Ni2Ge by Materials Project

doi:10.17188/1191463

Title: Materials Data on Ni2Ge by Materials Project

Abstract

Ni2Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to eight Ni and six equivalent Ge atoms. There are two shorter (2.55 Å) and six longer (2.64 Å) Ni–Ni bond lengths. All Ni–Ge bond lengths are 2.64 Å. In the second Ni site, Ni is bonded to six equivalent Ni and five equivalent Ge atoms to form a mixture of distorted face and corner-sharing NiNi6Ge5 trigonal bipyramids. There are three shorter (2.31 Å) and two longer (2.55 Å) Ni–Ge bond lengths. Ge is bonded in a 11-coordinate geometry to eleven Ni atoms.

Publication Date:: 2020-07-15

Other Number(s):: mp-1594

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; Ni2Ge; Ge-Ni

OSTI Identifier:: 1191463

DOI:: 10.17188/1191463

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                    The Materials Project. Materials Data on Ni2Ge by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191463.

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                    The Materials Project. Materials Data on Ni2Ge by Materials Project.  United States.  doi:10.17188/1191463.

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                    The Materials Project. 2020.  
"Materials Data on Ni2Ge by Materials Project".  United States.  doi:10.17188/1191463.  https://www.osti.gov/servlets/purl/1191463. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1191463,

  title        = {Materials Data on Ni2Ge by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni2Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to eight Ni and six equivalent Ge atoms. There are two shorter (2.55 Å) and six longer (2.64 Å) Ni–Ni bond lengths. All Ni–Ge bond lengths are 2.64 Å. In the second Ni site, Ni is bonded to six equivalent Ni and five equivalent Ge atoms to form a mixture of distorted face and corner-sharing NiNi6Ge5 trigonal bipyramids. There are three shorter (2.31 Å) and two longer (2.55 Å) Ni–Ge bond lengths. Ge is bonded in a 11-coordinate geometry to eleven Ni atoms.},

  doi          = {10.17188/1191463},

  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)