Materials Data on TaTe4Ir by Materials Project
Abstract
TaIrTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two TaIrTe4 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 two equivalent IrTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.93 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent IrTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.92 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to six Te2- atoms to form IrTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four IrTe6 octahedra. There are a spread of Ir–Te bond distances ranging from 2.68–2.74 Å. In the second Ir3+ site, Ir3+ is bonded to six Te2- atoms to form IrTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four IrTe6 octahedra. There are a spread ofmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-17287
- 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; TaTe4Ir; Ir-Ta-Te
- OSTI Identifier:
- 1192433
- DOI:
- https://doi.org/10.17188/1192433
Citation Formats
The Materials Project. Materials Data on TaTe4Ir by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192433.
The Materials Project. Materials Data on TaTe4Ir by Materials Project. United States. doi:https://doi.org/10.17188/1192433
The Materials Project. 2020.
"Materials Data on TaTe4Ir by Materials Project". United States. doi:https://doi.org/10.17188/1192433. https://www.osti.gov/servlets/purl/1192433. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1192433,
title = {Materials Data on TaTe4Ir by Materials Project},
author = {The Materials Project},
abstractNote = {TaIrTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two TaIrTe4 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 two equivalent IrTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.93 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent IrTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.92 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to six Te2- atoms to form IrTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four IrTe6 octahedra. There are a spread of Ir–Te bond distances ranging from 2.68–2.74 Å. In the second Ir3+ site, Ir3+ is bonded to six Te2- atoms to form IrTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four IrTe6 octahedra. There are a spread of Ir–Te bond distances ranging from 2.67–2.74 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ir3+ atom. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ir3+ atom. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ir3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir3+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ir3+ atoms.},
doi = {10.17188/1192433},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}