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Title: Materials Data on Fe3NiAs8 by Materials Project

Abstract

Fe3NiAs8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six As+1.38- atoms to form FeAs6 octahedra that share corners with four equivalent FeAs6 octahedra, corners with four equivalent NiAs6 octahedra, and edges with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Fe–As bond distances ranging from 2.32–2.39 Å. In the second Fe3+ site, Fe3+ is bonded to six As+1.38- atoms to form a mixture of corner and edge-sharing FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.37 Å) and four longer (2.39 Å) Fe–As bond lengths. Ni2+ is bonded to six As+1.38- atoms to form NiAs6 octahedra that share corners with eight equivalent FeAs6 octahedra and edges with two equivalent NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. All Ni–As bond lengths are 2.41 Å. There are four inequivalent As+1.38- sites. In the first As+1.38- site, As+1.38- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the second As+1.38- site, As+1.38- is bonded in a 4-coordinate geometry to one Fe3+ and two equivalentmore » Ni2+ atoms. In the third As+1.38- site, As+1.38- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the fourth As+1.38- site, As+1.38- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and one Ni2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1224768
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; Fe3NiAs8; As-Fe-Ni
OSTI Identifier:
1746439
DOI:
https://doi.org/10.17188/1746439

Citation Formats

The Materials Project. Materials Data on Fe3NiAs8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746439.
The Materials Project. Materials Data on Fe3NiAs8 by Materials Project. United States. doi:https://doi.org/10.17188/1746439
The Materials Project. 2020. "Materials Data on Fe3NiAs8 by Materials Project". United States. doi:https://doi.org/10.17188/1746439. https://www.osti.gov/servlets/purl/1746439. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1746439,
title = {Materials Data on Fe3NiAs8 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3NiAs8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six As+1.38- atoms to form FeAs6 octahedra that share corners with four equivalent FeAs6 octahedra, corners with four equivalent NiAs6 octahedra, and edges with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Fe–As bond distances ranging from 2.32–2.39 Å. In the second Fe3+ site, Fe3+ is bonded to six As+1.38- atoms to form a mixture of corner and edge-sharing FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.37 Å) and four longer (2.39 Å) Fe–As bond lengths. Ni2+ is bonded to six As+1.38- atoms to form NiAs6 octahedra that share corners with eight equivalent FeAs6 octahedra and edges with two equivalent NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. All Ni–As bond lengths are 2.41 Å. There are four inequivalent As+1.38- sites. In the first As+1.38- site, As+1.38- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the second As+1.38- site, As+1.38- is bonded in a 4-coordinate geometry to one Fe3+ and two equivalent Ni2+ atoms. In the third As+1.38- site, As+1.38- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the fourth As+1.38- site, As+1.38- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and one Ni2+ atom.},
doi = {10.17188/1746439},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}