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Title: Materials Data on Tb2Fe3Si5 by Materials Project

Abstract

Tb2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Tb–Si bond distances ranging from 2.77–3.05 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Si bond distances ranging from 2.35–2.42 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.33 Å) and two longer (2.60 Å) Fe–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to three equivalent Tb3+, four Fe2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.48 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Tb3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.75 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalentmore » Fe2+ atoms.« less

Publication Date:
Other Number(s):
mp-22468
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; Tb2Fe3Si5; Fe-Si-Tb
OSTI Identifier:
1198337
DOI:
10.17188/1198337

Citation Formats

The Materials Project. Materials Data on Tb2Fe3Si5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1198337.
The Materials Project. Materials Data on Tb2Fe3Si5 by Materials Project. United States. doi:10.17188/1198337.
The Materials Project. 2020. "Materials Data on Tb2Fe3Si5 by Materials Project". United States. doi:10.17188/1198337. https://www.osti.gov/servlets/purl/1198337. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1198337,
title = {Materials Data on Tb2Fe3Si5 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Tb–Si bond distances ranging from 2.77–3.05 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Si bond distances ranging from 2.35–2.42 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.33 Å) and two longer (2.60 Å) Fe–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to three equivalent Tb3+, four Fe2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.48 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Tb3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.75 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Fe2+ atoms.},
doi = {10.17188/1198337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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