Materials Data on DyNi2B2C by Materials Project

doi:10.17188/1278123

Title: Materials Data on DyNi2B2C by Materials Project

Abstract

DyNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Dy–C bond lengths are 2.51 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CDy4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.08 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Dy3+ and two equivalent B3- atoms to form distorted CDy4B2 octahedra that share corners with four equivalent CDy4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CDy4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:: 2020-07-15

Other Number(s):: mp-6223

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; DyNi2B2C; B-C-Dy-Ni

OSTI Identifier:: 1278123

DOI:: 10.17188/1278123

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                    The Materials Project. Materials Data on DyNi2B2C by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278123.

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                    The Materials Project. Materials Data on DyNi2B2C by Materials Project.  United States.  doi:10.17188/1278123.

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                    The Materials Project. 2020.  
"Materials Data on DyNi2B2C by Materials Project".  United States.  doi:10.17188/1278123.  https://www.osti.gov/servlets/purl/1278123. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1278123,

  title        = {Materials Data on DyNi2B2C by Materials Project},

  author       = {The Materials Project},

  abstractNote = {DyNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Dy–C bond lengths are 2.51 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CDy4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.08 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Dy3+ and two equivalent B3- atoms to form distorted CDy4B2 octahedra that share corners with four equivalent CDy4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CDy4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1278123},

  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)