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Title: Materials Data on Fe8N3 by Materials Project

Abstract

Fe8N3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Fe–N bond length. 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 1.88–1.94 Å. In the third Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.88 Å) and one longer (1.91 Å) Fe–N bond length. In the fourth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.88 Å) and one longer (1.93 Å) Fe–N bond length. In the fifth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.91 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 1.89–1.95 Å. In the seventhmore » Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Fe–N bond length. In the eighth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.90 Å. In the ninth Fe site, Fe is bonded in a distorted bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.92 Å. In the tenth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.88 Å) and one longer (1.91 Å) Fe–N bond length. In the eleventh 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 1.87–1.94 Å. In the twelfth Fe site, Fe is bonded in a distorted bent 120 degrees geometry to two N atoms. There is one shorter (1.91 Å) and one longer (1.93 Å) Fe–N bond length. There are seven 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 corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. 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 48–51°. In the fourth N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. In the fifth N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. 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 48–51°. In the seventh 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 49–51°.« less

Publication Date:
Other Number(s):
mp-673174
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; Fe8N3; Fe-N
OSTI Identifier:
1282349
DOI:
10.17188/1282349

Citation Formats

The Materials Project. Materials Data on Fe8N3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282349.
The Materials Project. Materials Data on Fe8N3 by Materials Project. United States. doi:10.17188/1282349.
The Materials Project. 2020. "Materials Data on Fe8N3 by Materials Project". United States. doi:10.17188/1282349. https://www.osti.gov/servlets/purl/1282349. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1282349,
title = {Materials Data on Fe8N3 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe8N3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Fe–N bond length. 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 1.88–1.94 Å. In the third Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.88 Å) and one longer (1.91 Å) Fe–N bond length. In the fourth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.88 Å) and one longer (1.93 Å) Fe–N bond length. In the fifth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.91 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 1.89–1.95 Å. In the seventh Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Fe–N bond length. In the eighth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.90 Å. In the ninth Fe site, Fe is bonded in a distorted bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.92 Å. In the tenth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.88 Å) and one longer (1.91 Å) Fe–N bond length. In the eleventh 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 1.87–1.94 Å. In the twelfth Fe site, Fe is bonded in a distorted bent 120 degrees geometry to two N atoms. There is one shorter (1.91 Å) and one longer (1.93 Å) Fe–N bond length. There are seven 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 corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. 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 48–51°. In the fourth N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. In the fifth N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. 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 48–51°. In the seventh 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 49–51°.},
doi = {10.17188/1282349},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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