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Title: Materials Data on Fe2Si5 by Materials Project

Abstract

Fe2Si5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight Si+0.80- atoms. There are four shorter (2.35 Å) and four longer (2.39 Å) Fe–Si bond lengths. In the second Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight Si+0.80- atoms. All Fe–Si bond lengths are 2.37 Å. There are five inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si+0.80- atom. The Si–Si bond length is 2.38 Å. In the second Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si+0.80- atom. The Si–Si bond length is 2.33 Å. In the third Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si+0.80- atom. The Si–Si bond length is 2.35 Å. In the fourth Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si+0.80- atom. In the fifth Si+0.80- site, Si+0.80- is bonded to six Si+0.80- atoms to form a mixture of edge and corner-sharingmore » SiSi6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.68 Å) and one longer (2.78 Å) Si–Si bond lengths.« less

Publication Date:
Other Number(s):
mp-1225170
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; Fe2Si5; Fe-Si
OSTI Identifier:
1729439
DOI:
https://doi.org/10.17188/1729439

Citation Formats

The Materials Project. Materials Data on Fe2Si5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729439.
The Materials Project. Materials Data on Fe2Si5 by Materials Project. United States. doi:https://doi.org/10.17188/1729439
The Materials Project. 2019. "Materials Data on Fe2Si5 by Materials Project". United States. doi:https://doi.org/10.17188/1729439. https://www.osti.gov/servlets/purl/1729439. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1729439,
title = {Materials Data on Fe2Si5 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2Si5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight Si+0.80- atoms. There are four shorter (2.35 Å) and four longer (2.39 Å) Fe–Si bond lengths. In the second Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight Si+0.80- atoms. All Fe–Si bond lengths are 2.37 Å. There are five inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si+0.80- atom. The Si–Si bond length is 2.38 Å. In the second Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si+0.80- atom. The Si–Si bond length is 2.33 Å. In the third Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si+0.80- atom. The Si–Si bond length is 2.35 Å. In the fourth Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si+0.80- atom. In the fifth Si+0.80- site, Si+0.80- is bonded to six Si+0.80- atoms to form a mixture of edge and corner-sharing SiSi6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.68 Å) and one longer (2.78 Å) Si–Si bond lengths.},
doi = {10.17188/1729439},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}