Materials Data on Ta4Ga(Te3Se)2 by Materials Project
Abstract
Ta4Ga(Te3Se)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ta+3.25+ sites. In the first Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to five Te2- and one Se2- atom. There are a spread of Ta–Te bond distances ranging from 2.74–3.02 Å. The Ta–Se bond length is 2.53 Å. In the second Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to four Te2- and two equivalent Se2- atoms. There are a spread of Ta–Te bond distances ranging from 2.75–3.04 Å. Both Ta–Se bond lengths are 2.57 Å. Ga3+ is bonded in a tetrahedral geometry to four Te2- atoms. All Ga–Te bond lengths are 2.65 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form a mixture of edge and corner-sharing TeTa3Ga tetrahedra. In the second Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form a mixture of edge and corner-sharing TeTa3Ga tetrahedra. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ta+3.25+ atoms. Se2- is bonded in a 5-coordinate geometry to three Ta+3.25+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1218080
- 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; Ta4Ga(Te3Se)2; Ga-Se-Ta-Te
- OSTI Identifier:
- 1719611
- DOI:
- https://doi.org/10.17188/1719611
Citation Formats
The Materials Project. Materials Data on Ta4Ga(Te3Se)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1719611.
The Materials Project. Materials Data on Ta4Ga(Te3Se)2 by Materials Project. United States. doi:https://doi.org/10.17188/1719611
The Materials Project. 2020.
"Materials Data on Ta4Ga(Te3Se)2 by Materials Project". United States. doi:https://doi.org/10.17188/1719611. https://www.osti.gov/servlets/purl/1719611. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1719611,
title = {Materials Data on Ta4Ga(Te3Se)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta4Ga(Te3Se)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ta+3.25+ sites. In the first Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to five Te2- and one Se2- atom. There are a spread of Ta–Te bond distances ranging from 2.74–3.02 Å. The Ta–Se bond length is 2.53 Å. In the second Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to four Te2- and two equivalent Se2- atoms. There are a spread of Ta–Te bond distances ranging from 2.75–3.04 Å. Both Ta–Se bond lengths are 2.57 Å. Ga3+ is bonded in a tetrahedral geometry to four Te2- atoms. All Ga–Te bond lengths are 2.65 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form a mixture of edge and corner-sharing TeTa3Ga tetrahedra. In the second Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form a mixture of edge and corner-sharing TeTa3Ga tetrahedra. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ta+3.25+ atoms. Se2- is bonded in a 5-coordinate geometry to three Ta+3.25+ atoms.},
doi = {10.17188/1719611},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}