U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1190784
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Os-Ta-Te; TaTe4Os; crystal structure
- OSTI Identifier:
- 1718493
- DOI:
- https://doi.org/10.17188/1718493
Citation Formats
Materials Data on TaTe4Os by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1718493.
Materials Data on TaTe4Os by Materials Project. United States. doi:https://doi.org/10.17188/1718493
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 04:00:00 UTC 2020
@article{osti_1718493,
title = {Materials Data on TaTe4Os by 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}
}