Materials Data on Ni3GeC by Materials Project

doi:10.17188/1308056

Title: Materials Data on Ni3GeC by Materials Project

Abstract

Ni3GeC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded in a linear geometry to four equivalent Ge and two equivalent C atoms. All Ni–Ge bond lengths are 2.69 Å. Both Ni–C bond lengths are 1.90 Å. Ge is bonded to twelve equivalent Ni atoms to form GeNi12 cuboctahedra that share corners with twelve equivalent GeNi12 cuboctahedra, faces with six equivalent GeNi12 cuboctahedra, and faces with eight equivalent CNi6 octahedra. C is bonded to six equivalent Ni atoms to form CNi6 octahedra that share corners with six equivalent CNi6 octahedra and faces with eight equivalent GeNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:: 2020-07-16

Other Number(s):: mp-8370

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; Ni3GeC; C-Ge-Ni

OSTI Identifier:: 1308056

DOI:: https://doi.org/10.17188/1308056

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                    The Materials Project. Materials Data on Ni3GeC by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308056.

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                    The Materials Project. Materials Data on Ni3GeC by Materials Project.  United States.  doi:https://doi.org/10.17188/1308056

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                    The Materials Project. 2020.  
"Materials Data on Ni3GeC by Materials Project".  United States.  doi:https://doi.org/10.17188/1308056.  https://www.osti.gov/servlets/purl/1308056. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1308056,

  title        = {Materials Data on Ni3GeC by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni3GeC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded in a linear geometry to four equivalent Ge and two equivalent C atoms. All Ni–Ge bond lengths are 2.69 Å. Both Ni–C bond lengths are 1.90 Å. Ge is bonded to twelve equivalent Ni atoms to form GeNi12 cuboctahedra that share corners with twelve equivalent GeNi12 cuboctahedra, faces with six equivalent GeNi12 cuboctahedra, and faces with eight equivalent CNi6 octahedra. C is bonded to six equivalent Ni atoms to form CNi6 octahedra that share corners with six equivalent CNi6 octahedra and faces with eight equivalent GeNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1308056},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1308056

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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)