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Title: Materials Data on Tb2Fe4Si9 by Materials Project

Abstract

Tb2Fe4Si9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb4+ is bonded in a 6-coordinate geometry to eight Si+2.22- atoms. There are a spread of Tb–Si bond distances ranging from 2.88–3.19 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 10-coordinate geometry to ten Si+2.22- atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.69 Å. In the second Fe3+ site, Fe3+ is bonded to seven Si+2.22- atoms to form distorted edge-sharing FeSi7 hexagonal pyramids. There are a spread of Fe–Si bond distances ranging from 2.31–2.47 Å. There are five inequivalent Si+2.22- sites. In the first Si+2.22- site, Si+2.22- is bonded in a 11-coordinate geometry to one Tb4+, four equivalent Fe3+, and six Si+2.22- atoms. There are three shorter (2.51 Å) and three longer (2.65 Å) Si–Si bond lengths. In the second Si+2.22- site, Si+2.22- is bonded in a 4-coordinate geometry to one Tb4+, four equivalent Fe3+, and six Si+2.22- atoms. There are three shorter (2.65 Å) and three longer (2.67 Å) Si–Si bond lengths. In the third Si+2.22- site, Si+2.22- is bonded in a 10-coordinate geometry to three equivalent Tb4+, three equivalent Fe3+, and four Si+2.22-more » atoms. The Si–Si bond length is 2.39 Å. In the fourth Si+2.22- site, Si+2.22- is bonded in a 6-coordinate geometry to three equivalent Tb4+, three equivalent Fe3+, and three equivalent Si+2.22- atoms. In the fifth Si+2.22- site, Si+2.22- is bonded in a 8-coordinate geometry to six equivalent Fe3+ and eight Si+2.22- atoms.« less

Publication Date:
Other Number(s):
mp-1217719
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; Tb2Fe4Si9; Fe-Si-Tb
OSTI Identifier:
1744945
DOI:
https://doi.org/10.17188/1744945

Citation Formats

The Materials Project. Materials Data on Tb2Fe4Si9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744945.
The Materials Project. Materials Data on Tb2Fe4Si9 by Materials Project. United States. doi:https://doi.org/10.17188/1744945
The Materials Project. 2020. "Materials Data on Tb2Fe4Si9 by Materials Project". United States. doi:https://doi.org/10.17188/1744945. https://www.osti.gov/servlets/purl/1744945. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1744945,
title = {Materials Data on Tb2Fe4Si9 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb2Fe4Si9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb4+ is bonded in a 6-coordinate geometry to eight Si+2.22- atoms. There are a spread of Tb–Si bond distances ranging from 2.88–3.19 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 10-coordinate geometry to ten Si+2.22- atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.69 Å. In the second Fe3+ site, Fe3+ is bonded to seven Si+2.22- atoms to form distorted edge-sharing FeSi7 hexagonal pyramids. There are a spread of Fe–Si bond distances ranging from 2.31–2.47 Å. There are five inequivalent Si+2.22- sites. In the first Si+2.22- site, Si+2.22- is bonded in a 11-coordinate geometry to one Tb4+, four equivalent Fe3+, and six Si+2.22- atoms. There are three shorter (2.51 Å) and three longer (2.65 Å) Si–Si bond lengths. In the second Si+2.22- site, Si+2.22- is bonded in a 4-coordinate geometry to one Tb4+, four equivalent Fe3+, and six Si+2.22- atoms. There are three shorter (2.65 Å) and three longer (2.67 Å) Si–Si bond lengths. In the third Si+2.22- site, Si+2.22- is bonded in a 10-coordinate geometry to three equivalent Tb4+, three equivalent Fe3+, and four Si+2.22- atoms. The Si–Si bond length is 2.39 Å. In the fourth Si+2.22- site, Si+2.22- is bonded in a 6-coordinate geometry to three equivalent Tb4+, three equivalent Fe3+, and three equivalent Si+2.22- atoms. In the fifth Si+2.22- site, Si+2.22- is bonded in a 8-coordinate geometry to six equivalent Fe3+ and eight Si+2.22- atoms.},
doi = {10.17188/1744945},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}