U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ta3Br7 by Materials Project
Abstract
Ta3Br7 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Ta3Br7 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted square co-planar geometry to four Br atoms. There are two shorter (2.60 Å) and two longer (2.61 Å) Ta–Br bond lengths. In the second Ta site, Ta is bonded to five Br atoms to form distorted corner-sharing TaBr5 square pyramids. There are a spread of Ta–Br bond distances ranging from 2.61–2.88 Å. There are five inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the fourth Br site, Br is bonded in a distorted bent 150 degrees geometry to two equivalent Ta atoms. In the fifth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms.
- Publication Date:
- Other Number(s):
- mp-29412
- 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; Br-Ta; Ta3Br7; crystal structure
- OSTI Identifier:
- 1203787
- DOI:
- https://doi.org/10.17188/1203787
Citation Formats
Materials Data on Ta3Br7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203787.
Materials Data on Ta3Br7 by Materials Project. United States. doi:https://doi.org/10.17188/1203787
2020.
"Materials Data on Ta3Br7 by Materials Project". United States. doi:https://doi.org/10.17188/1203787. https://www.osti.gov/servlets/purl/1203787. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1203787,
title = {Materials Data on Ta3Br7 by Materials Project},
abstractNote = {Ta3Br7 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Ta3Br7 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted square co-planar geometry to four Br atoms. There are two shorter (2.60 Å) and two longer (2.61 Å) Ta–Br bond lengths. In the second Ta site, Ta is bonded to five Br atoms to form distorted corner-sharing TaBr5 square pyramids. There are a spread of Ta–Br bond distances ranging from 2.61–2.88 Å. There are five inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the fourth Br site, Br is bonded in a distorted bent 150 degrees geometry to two equivalent Ta atoms. In the fifth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms.},
doi = {10.17188/1203787},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}