Materials Data on FeNi3 by Materials Project

doi:10.17188/1324740

Title: Materials Data on FeNi3 by Materials Project

Dataset
Other Related Research

Abstract

Ni3Fe is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a distorted body-centered cubic geometry to fourteen Ni atoms. There are eight shorter (2.44 Å) and six longer (2.82 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Ni atoms. All Ni–Ni bond lengths are 2.44 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to six equivalent Fe and eight equivalent Ni atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-1007854

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:: 1324740

DOI:: https://doi.org/10.17188/1324740

Citation Formats


                    The Materials Project. Materials Data on FeNi3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1324740.

Copy to clipboard


                    The Materials Project. Materials Data on FeNi3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1324740

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on FeNi3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1324740.  https://www.osti.gov/servlets/purl/1324740. Pub date:Mon Jul 20 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1324740,

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

  author       = {The Materials Project},

  abstractNote = {Ni3Fe is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a distorted body-centered cubic geometry to fourteen Ni atoms. There are eight shorter (2.44 Å) and six longer (2.82 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Ni atoms. All Ni–Ni bond lengths are 2.44 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to six equivalent Fe and eight equivalent Ni atoms.},

  doi          = {10.17188/1324740},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1324740

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on FeNi3 by Materials Project

Dataset The Materials Project

Ni3Fe is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded to twelve equivalent Ni atoms to form FeNi12 cuboctahedra that share corners with twelve equivalent FeNi12 cuboctahedra, edges with twenty-four equivalent NiFe4Ni8 cuboctahedra, faces with six equivalent FeNi12 cuboctahedra, and faces with twelve equivalent NiFe4Ni8 cuboctahedra. All Fe–Ni bond lengths are 2.50 Å. Ni is bonded to four equivalent Fe and eight equivalent Ni atoms to form NiFe4Ni8 cuboctahedra that share corners with twelve equivalent NiFe4Ni8 cuboctahedra, edges with eight equivalent FeNi12 cuboctahedra, edges with sixteen equivalent NiFe4Ni8 cuboctahedra, facesmore »« less
Materials Data on FeNi3(PO4)4 (SG:6) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on FeNi3 by Materials Project

Dataset The Materials Project

Ni3Fe is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Fe is bonded to twelve Ni atoms to form FeNi12 cuboctahedra that share corners with four equivalent FeNi12 cuboctahedra, corners with eight equivalent NiFe4Ni8 cuboctahedra, edges with eight equivalent FeNi12 cuboctahedra, edges with sixteen equivalent NiFe4Ni8 cuboctahedra, faces with four equivalent FeNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. All Fe–Ni bond lengths are 2.50 Å. 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 cuboctahedramore »« less
Materials Data on FeNi3 by Materials Project

Dataset The Materials Project

Ni3Fe is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe is bonded to six equivalent Fe and six equivalent Ni atoms to form FeFe6Ni6 cuboctahedra that share corners with six equivalent FeFe6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent FeFe6Ni6 cuboctahedra, edges with eighteen NiFe3Ni9 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with twelve equivalent NiFe3Ni9 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. All Fe–Ni bond lengths are 2.49 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded tomore »« less
Materials Data on FeNi3(Mo3N)2 by Materials Project

Dataset The Materials Project

FeNi3(Mo3N)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted bent 150 degrees geometry to one Fe, five Ni, and two equivalent N atoms. The Mo–Fe bond length is 2.71 Å. There are a spread of Mo–Ni bond distances ranging from 2.75–2.85 Å. Both Mo–N bond lengths are 2.09 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, four Ni, and two equivalent N atoms. There are one shorter (2.75more »« less

Similar Records