Materials Data on FeNiO3 by Materials Project

doi:10.17188/1299477

Title: Materials Data on FeNiO3 by Materials Project

Abstract

FeNiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with nine equivalent NiO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There is three shorter (1.93 Å) and three longer (2.02 Å) Fe–O bond length. Ni3+ is bonded to six equivalent O2- atoms to form distorted NiO6 octahedra that share corners with nine equivalent FeO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are three shorter (2.02 Å) and three longer (2.13 Å) Ni–O bond lengths. O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+ and two equivalent Ni3+ atoms.

Publication Date:: 2017-07-18

Other Number(s):: mp-770086

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; FeNiO3; Fe-Ni-O

OSTI Identifier:: 1299477

DOI:: 10.17188/1299477

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                    The Materials Project. Materials Data on FeNiO3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1299477.

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                    The Materials Project. Materials Data on FeNiO3 by Materials Project.  United States.  doi:10.17188/1299477.

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                    The Materials Project. 2017.  
"Materials Data on FeNiO3 by Materials Project".  United States.  doi:10.17188/1299477.  https://www.osti.gov/servlets/purl/1299477. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1299477,

  title        = {Materials Data on FeNiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeNiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with nine equivalent NiO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There is three shorter (1.93 Å) and three longer (2.02 Å) Fe–O bond length. Ni3+ is bonded to six equivalent O2- atoms to form distorted NiO6 octahedra that share corners with nine equivalent FeO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are three shorter (2.02 Å) and three longer (2.13 Å) Ni–O bond lengths. O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+ and two equivalent Ni3+ atoms.},

  doi          = {10.17188/1299477},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  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)