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Title: Materials Data on FeSiMo by Materials Project

Abstract

FeMoSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.70–2.82 Å. In the second Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.65–2.85 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four equivalent Fe2+ and two equivalent Si4- atoms. There are two shorter (2.26 Å) and two longer (2.43 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.34 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four Fe2+ and two equivalent Si4- atoms. There are one shorter (2.34 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.31 Å. In the third Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.30–2.36 Å. There are two inequivalent Si4- sites. Inmore » the first Si4- site, Si4- is bonded to six Mo2+, two equivalent Fe2+, and four Si4- atoms to form a mixture of distorted corner, edge, and face-sharing SiFe2Si4Mo6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.34–2.55 Å. In the second Si4- site, Si4- is bonded to six Mo2+, four Fe2+, and two equivalent Si4- atoms to form distorted SiFe4Si2Mo6 cuboctahedra that share corners with four equivalent SiFe2Si4Mo6 cuboctahedra, edges with six equivalent SiFe4Si2Mo6 cuboctahedra, and faces with eight SiFe2Si4Mo6 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1224916
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; FeSiMo; Fe-Mo-Si
OSTI Identifier:
1725015
DOI:
https://doi.org/10.17188/1725015

Citation Formats

The Materials Project. Materials Data on FeSiMo by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1725015.
The Materials Project. Materials Data on FeSiMo by Materials Project. United States. doi:https://doi.org/10.17188/1725015
The Materials Project. 2020. "Materials Data on FeSiMo by Materials Project". United States. doi:https://doi.org/10.17188/1725015. https://www.osti.gov/servlets/purl/1725015. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1725015,
title = {Materials Data on FeSiMo by Materials Project},
author = {The Materials Project},
abstractNote = {FeMoSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.70–2.82 Å. In the second Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.65–2.85 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four equivalent Fe2+ and two equivalent Si4- atoms. There are two shorter (2.26 Å) and two longer (2.43 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.34 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four Fe2+ and two equivalent Si4- atoms. There are one shorter (2.34 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.31 Å. In the third Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.30–2.36 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Mo2+, two equivalent Fe2+, and four Si4- atoms to form a mixture of distorted corner, edge, and face-sharing SiFe2Si4Mo6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.34–2.55 Å. In the second Si4- site, Si4- is bonded to six Mo2+, four Fe2+, and two equivalent Si4- atoms to form distorted SiFe4Si2Mo6 cuboctahedra that share corners with four equivalent SiFe2Si4Mo6 cuboctahedra, edges with six equivalent SiFe4Si2Mo6 cuboctahedra, and faces with eight SiFe2Si4Mo6 cuboctahedra.},
doi = {10.17188/1725015},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}