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Title: Materials Data on TaTe4Os by Materials Project

Abstract

TaOsTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two TaOsTe4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with four TaTe6 octahedra and edges with two equivalent OsTe6 pentagonal pyramids. There are a spread of Ta–Te bond distances ranging from 2.71–2.96 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent OsTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.70–2.94 Å. There are two inequivalent Os3+ sites. In the first Os3+ site, Os3+ is bonded to six Te2- atoms to form distorted OsTe6 octahedra that share edges with two equivalent TaTe6 octahedra, edges with two equivalent OsTe6 octahedra, and edges with two equivalent OsTe6 pentagonal pyramids. There are a spread of Os–Te bond distances ranging from 2.69–2.77 Å. In the second Os3+ site, Os3+ is bonded to six Te2- atoms to form distorted OsTe6 pentagonal pyramids that share edges with two equivalent TaTe6more » octahedra, edges with two equivalent OsTe6 octahedra, and edges with two equivalent OsTe6 pentagonal pyramids. There are a spread of Os–Te bond distances ranging from 2.69–2.78 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Os3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Os3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Os3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Os3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Os3+ atom. In the seventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Os3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1190784
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; TaTe4Os; Os-Ta-Te
OSTI Identifier:
1718493
DOI:
https://doi.org/10.17188/1718493

Citation Formats

The Materials Project. Materials Data on TaTe4Os by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718493.
The Materials Project. Materials Data on TaTe4Os by Materials Project. United States. doi:https://doi.org/10.17188/1718493
The Materials Project. 2020. "Materials Data on TaTe4Os by Materials Project". United States. doi:https://doi.org/10.17188/1718493. https://www.osti.gov/servlets/purl/1718493. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1718493,
title = {Materials Data on TaTe4Os by Materials Project},
author = {The Materials Project},
abstractNote = {TaOsTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two TaOsTe4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with four TaTe6 octahedra and edges with two equivalent OsTe6 pentagonal pyramids. There are a spread of Ta–Te bond distances ranging from 2.71–2.96 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent OsTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.70–2.94 Å. There are two inequivalent Os3+ sites. In the first Os3+ site, Os3+ is bonded to six Te2- atoms to form distorted OsTe6 octahedra that share edges with two equivalent TaTe6 octahedra, edges with two equivalent OsTe6 octahedra, and edges with two equivalent OsTe6 pentagonal pyramids. There are a spread of Os–Te bond distances ranging from 2.69–2.77 Å. In the second Os3+ site, Os3+ is bonded to six Te2- atoms to form distorted OsTe6 pentagonal pyramids that share edges with two equivalent TaTe6 octahedra, edges with two equivalent OsTe6 octahedra, and edges with two equivalent OsTe6 pentagonal pyramids. There are a spread of Os–Te bond distances ranging from 2.69–2.78 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Os3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Os3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Os3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Os3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Os3+ atom. In the seventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Os3+ atom.},
doi = {10.17188/1718493},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}