Materials Data on FeNi3 by Materials Project

doi:10.17188/1651967

Title: Materials Data on FeNi3 by Materials Project

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Abstract

Ni3Fe is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Fe is bonded to twelve Ni atoms to form FeNi12 cuboctahedra that share corners with two equivalent FeNi12 cuboctahedra, corners with sixteen NiFe4Ni8 cuboctahedra, edges with six equivalent FeNi12 cuboctahedra, edges with twelve equivalent NiFe4Ni8 cuboctahedra, faces with six equivalent FeNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. There are eight shorter (2.50 Å) and four longer (2.51 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Fe and eight equivalent Ni atoms to form NiFe4Ni8 cuboctahedra that share corners with eight equivalent FeNi12 cuboctahedra, corners with ten NiFe4Ni8 cuboctahedra, edges with eighteen NiFe4Ni8 cuboctahedra, faces with six equivalent FeNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.53 Å. In the second Ni site, Ni is bonded to four equivalent Fe and eight Ni atoms to form NiFe4Ni8 cuboctahedra that share corners with four equivalent FeNi12 cuboctahedra, corners with fourteen NiFe4Ni8 cuboctahedra, edges with six equivalent FeNi12 cuboctahedra, edges with twelve NiFe4Ni8 cuboctahedra, faces with four equivalent FeNi12 cuboctahedra, and facesmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-1079337

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; FeNi3; Fe-Ni

OSTI Identifier:: 1651967

DOI:: https://doi.org/10.17188/1651967

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                    The Materials Project. Materials Data on FeNi3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651967.

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                    The Materials Project. Materials Data on FeNi3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651967

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                    The Materials Project. 2020.  
"Materials Data on FeNi3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651967.  https://www.osti.gov/servlets/purl/1651967. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1651967,

  title        = {Materials Data on FeNi3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni3Fe is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Fe is bonded to twelve Ni atoms to form FeNi12 cuboctahedra that share corners with two equivalent FeNi12 cuboctahedra, corners with sixteen NiFe4Ni8 cuboctahedra, edges with six equivalent FeNi12 cuboctahedra, edges with twelve equivalent NiFe4Ni8 cuboctahedra, faces with six equivalent FeNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. There are eight shorter (2.50 Å) and four longer (2.51 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Fe and eight equivalent Ni atoms to form NiFe4Ni8 cuboctahedra that share corners with eight equivalent FeNi12 cuboctahedra, corners with ten NiFe4Ni8 cuboctahedra, edges with eighteen NiFe4Ni8 cuboctahedra, faces with six equivalent FeNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.53 Å. In the second Ni site, Ni is bonded to four equivalent Fe and eight Ni atoms to form NiFe4Ni8 cuboctahedra that share corners with four equivalent FeNi12 cuboctahedra, corners with fourteen NiFe4Ni8 cuboctahedra, edges with six equivalent FeNi12 cuboctahedra, edges with twelve NiFe4Ni8 cuboctahedra, faces with four equivalent FeNi12 cuboctahedra, and faces with sixteen NiFe4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.52 Å.},

  doi          = {10.17188/1651967},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1651967

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