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Title: Materials Data on Fe2N by Materials Project

Abstract

Fe2N is zeta iron carbide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.92 Å. In the second Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.92 Å. In the third Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.91–1.96 Å. In the fourth Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There is one shorter (1.87 Å) and two longer (1.91 Å) Fe–N bond length. In the fifth Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.96 Å. In the sixth Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging frommore » 1.87–1.96 Å. In the seventh Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.92 Å. In the eighth Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.90–1.96 Å. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.96 Å. In the tenth Fe site, Fe is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.96 Å. In the eleventh Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.90–1.95 Å. In the twelfth Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.91–1.96 Å. There are six inequivalent N sites. In the first N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. In the second N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. In the third N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. In the fourth N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. In the fifth N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. In the sixth N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-684744
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; Fe2N; Fe-N
OSTI Identifier:
1283989
DOI:
10.17188/1283989

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe2N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283989.
Persson, Kristin, & Project, Materials. Materials Data on Fe2N by Materials Project. United States. doi:10.17188/1283989.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Fe2N by Materials Project". United States. doi:10.17188/1283989. https://www.osti.gov/servlets/purl/1283989. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1283989,
title = {Materials Data on Fe2N by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Fe2N is zeta iron carbide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.92 Å. In the second Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.92 Å. In the third Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.91–1.96 Å. In the fourth Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There is one shorter (1.87 Å) and two longer (1.91 Å) Fe–N bond length. In the fifth Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.96 Å. In the sixth Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.96 Å. In the seventh Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.92 Å. In the eighth Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.90–1.96 Å. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.96 Å. In the tenth Fe site, Fe is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.96 Å. In the eleventh Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.90–1.95 Å. In the twelfth Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.91–1.96 Å. There are six inequivalent N sites. In the first N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. In the second N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. In the third N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. In the fourth N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. In the fifth N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. In the sixth N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°.},
doi = {10.17188/1283989},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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