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Title: Materials Data on Ta4Fe5Te12 by Materials Project

Abstract

Ta4Fe5Te12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share a cornercorner with one FeTe4 tetrahedra, edges with four TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.76–2.92 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.78–2.94 Å. In the third Ta+3.50+ site, Ta+3.50+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.77–2.91 Å. In the fourth Ta+3.50+ site, Ta+3.50+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share a cornercorner with one FeTe4 tetrahedra, edges with four TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.76–2.94 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four Te2- atoms to form distorted FeTe4 tetrahedra thatmore » share a cornercorner with one TaTe6 octahedra, corners with two equivalent FeTe4 tetrahedra, edges with two equivalent TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. The corner-sharing octahedral tilt angles are 78°. All Fe–Te bond lengths are 2.60 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to two equivalent Fe2+ and four Te2- atoms. Both Fe–Fe bond lengths are 2.43 Å. There are a spread of Fe–Te bond distances ranging from 2.65–2.79 Å. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Fe–Te bond distances ranging from 2.61–2.71 Å. In the fourth Fe2+ site, Fe2+ is bonded to four Te2- atoms to form distorted FeTe4 tetrahedra that share a cornercorner with one TaTe6 octahedra, corners with two equivalent FeTe4 tetrahedra, edges with two equivalent TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. The corner-sharing octahedral tilt angles are 79°. There are one shorter (2.59 Å) and three longer (2.60 Å) Fe–Te bond lengths. In the fifth Fe2+ site, Fe2+ is bonded in a 7-coordinate geometry to two equivalent Fe2+ and five Te2- atoms. There are a spread of Fe–Te bond distances ranging from 2.74–2.98 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta+3.50+ and one Fe2+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ta+3.50+ and three Fe2+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ta+3.50+ and two Fe2+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta+3.50+ and one Fe2+ atom. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ta+3.50+ and three Fe2+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ta+3.50+ and three Fe2+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to one Ta+3.50+ and five Fe2+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ta+3.50+ and three Fe2+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.50+ atoms. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.50+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.50+ atoms. In the twelfth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-1218111
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; Ta4Fe5Te12; Fe-Ta-Te
OSTI Identifier:
1757476
DOI:
https://doi.org/10.17188/1757476

Citation Formats

The Materials Project. Materials Data on Ta4Fe5Te12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757476.
The Materials Project. Materials Data on Ta4Fe5Te12 by Materials Project. United States. doi:https://doi.org/10.17188/1757476
The Materials Project. 2020. "Materials Data on Ta4Fe5Te12 by Materials Project". United States. doi:https://doi.org/10.17188/1757476. https://www.osti.gov/servlets/purl/1757476. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757476,
title = {Materials Data on Ta4Fe5Te12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta4Fe5Te12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share a cornercorner with one FeTe4 tetrahedra, edges with four TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.76–2.92 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.78–2.94 Å. In the third Ta+3.50+ site, Ta+3.50+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.77–2.91 Å. In the fourth Ta+3.50+ site, Ta+3.50+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share a cornercorner with one FeTe4 tetrahedra, edges with four TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.76–2.94 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four Te2- atoms to form distorted FeTe4 tetrahedra that share a cornercorner with one TaTe6 octahedra, corners with two equivalent FeTe4 tetrahedra, edges with two equivalent TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. The corner-sharing octahedral tilt angles are 78°. All Fe–Te bond lengths are 2.60 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to two equivalent Fe2+ and four Te2- atoms. Both Fe–Fe bond lengths are 2.43 Å. There are a spread of Fe–Te bond distances ranging from 2.65–2.79 Å. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Fe–Te bond distances ranging from 2.61–2.71 Å. In the fourth Fe2+ site, Fe2+ is bonded to four Te2- atoms to form distorted FeTe4 tetrahedra that share a cornercorner with one TaTe6 octahedra, corners with two equivalent FeTe4 tetrahedra, edges with two equivalent TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. The corner-sharing octahedral tilt angles are 79°. There are one shorter (2.59 Å) and three longer (2.60 Å) Fe–Te bond lengths. In the fifth Fe2+ site, Fe2+ is bonded in a 7-coordinate geometry to two equivalent Fe2+ and five Te2- atoms. There are a spread of Fe–Te bond distances ranging from 2.74–2.98 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta+3.50+ and one Fe2+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ta+3.50+ and three Fe2+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ta+3.50+ and two Fe2+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta+3.50+ and one Fe2+ atom. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ta+3.50+ and three Fe2+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ta+3.50+ and three Fe2+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to one Ta+3.50+ and five Fe2+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ta+3.50+ and three Fe2+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.50+ atoms. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.50+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.50+ atoms. In the twelfth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.50+ atoms.},
doi = {10.17188/1757476},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}