Materials Data on Ta4Te16Pd3 by Materials Project
Abstract
Ta4Pd3Te16 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta4Pd3Te16 sheet oriented in the (2, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Te+1.62- atoms. There are a spread of Ta–Te bond distances ranging from 2.85–2.96 Å. In the second Ta5+ site, Ta5+ is bonded to six Te+1.62- atoms to form distorted TaTe6 octahedra that share edges with two equivalent PdTe6 octahedra and edges with four equivalent TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.95 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six Te+1.62- atoms to form edge-sharing PdTe6 octahedra. There are four shorter (2.70 Å) and two longer (2.83 Å) Pd–Te bond lengths. In the second Pd2+ site, Pd2+ is bonded to six Te+1.62- atoms to form distorted PdTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with two equivalent PdTe6 octahedra. There are a spread of Pd–Te bond distances ranging from 2.74–2.98 Å. There are eight inequivalent Te+1.62- sites. In the first Te+1.62- site, Te+1.62- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-510426
- 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; Ta4Te16Pd3; Pd-Ta-Te
- OSTI Identifier:
- 1262922
- DOI:
- https://doi.org/10.17188/1262922
Citation Formats
The Materials Project. Materials Data on Ta4Te16Pd3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1262922.
The Materials Project. Materials Data on Ta4Te16Pd3 by Materials Project. United States. doi:https://doi.org/10.17188/1262922
The Materials Project. 2020.
"Materials Data on Ta4Te16Pd3 by Materials Project". United States. doi:https://doi.org/10.17188/1262922. https://www.osti.gov/servlets/purl/1262922. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1262922,
title = {Materials Data on Ta4Te16Pd3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta4Pd3Te16 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta4Pd3Te16 sheet oriented in the (2, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Te+1.62- atoms. There are a spread of Ta–Te bond distances ranging from 2.85–2.96 Å. In the second Ta5+ site, Ta5+ is bonded to six Te+1.62- atoms to form distorted TaTe6 octahedra that share edges with two equivalent PdTe6 octahedra and edges with four equivalent TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.95 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six Te+1.62- atoms to form edge-sharing PdTe6 octahedra. There are four shorter (2.70 Å) and two longer (2.83 Å) Pd–Te bond lengths. In the second Pd2+ site, Pd2+ is bonded to six Te+1.62- atoms to form distorted PdTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with two equivalent PdTe6 octahedra. There are a spread of Pd–Te bond distances ranging from 2.74–2.98 Å. There are eight inequivalent Te+1.62- sites. In the first Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the second Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pd2+ atoms. In the third Te+1.62- site, Te+1.62- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fourth Te+1.62- site, Te+1.62- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent Pd2+ atoms. In the fifth Te+1.62- site, Te+1.62- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the sixth Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pd2+ atoms. In the seventh Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the eighth Te+1.62- site, Te+1.62- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms.},
doi = {10.17188/1262922},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}