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Title: Materials Data on Ta11(FeSe4)2 by Materials Project

Abstract

Ta11Fe2Se8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three Se atoms. Both Ta–Fe bond lengths are 2.47 Å. There are one shorter (2.56 Å) and two longer (2.77 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Fe and four Se atoms. The Ta–Fe bond length is 2.92 Å. There are two shorter (2.63 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three Se atoms. Both Ta–Fe bond lengths are 2.57 Å. There are two shorter (2.71 Å) and one longer (2.72 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Fe and four Se atoms. The Ta–Fe bond length is 2.90 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.75 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three Se atoms. Both Ta–Femore » bond lengths are 2.50 Å. There are one shorter (2.63 Å) and two longer (2.74 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Fe and two equivalent Se atoms. Both Ta–Fe bond lengths are 2.75 Å. Both Ta–Se bond lengths are 2.73 Å. Fe is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 3-coordinate geometry to three Ta atoms. In the second Se site, Se is bonded to six Ta atoms to form distorted edge-sharing SeTa6 pentagonal pyramids. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-21656
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; Ta11(FeSe4)2; Fe-Se-Ta
OSTI Identifier:
1197082
DOI:
https://doi.org/10.17188/1197082

Citation Formats

The Materials Project. Materials Data on Ta11(FeSe4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197082.
The Materials Project. Materials Data on Ta11(FeSe4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1197082
The Materials Project. 2020. "Materials Data on Ta11(FeSe4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1197082. https://www.osti.gov/servlets/purl/1197082. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1197082,
title = {Materials Data on Ta11(FeSe4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta11Fe2Se8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three Se atoms. Both Ta–Fe bond lengths are 2.47 Å. There are one shorter (2.56 Å) and two longer (2.77 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Fe and four Se atoms. The Ta–Fe bond length is 2.92 Å. There are two shorter (2.63 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three Se atoms. Both Ta–Fe bond lengths are 2.57 Å. There are two shorter (2.71 Å) and one longer (2.72 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Fe and four Se atoms. The Ta–Fe bond length is 2.90 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.75 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three Se atoms. Both Ta–Fe bond lengths are 2.50 Å. There are one shorter (2.63 Å) and two longer (2.74 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Fe and two equivalent Se atoms. Both Ta–Fe bond lengths are 2.75 Å. Both Ta–Se bond lengths are 2.73 Å. Fe is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 3-coordinate geometry to three Ta atoms. In the second Se site, Se is bonded to six Ta atoms to form distorted edge-sharing SeTa6 pentagonal pyramids. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms.},
doi = {10.17188/1197082},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}