U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AsS(BrF2)3 by Materials Project
Abstract
AsS(BrF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AsS(BrF2)3 sheet oriented in the (1, 0, 0) direction. As5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.79 Å) As–F bond length. S2- is bonded in a 6-coordinate geometry to three Br1+ and three F1- atoms. There are one shorter (2.18 Å) and two longer (2.19 Å) S–Br bond lengths. There are a spread of S–F bond distances ranging from 3.01–3.39 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-558466
- 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; AsS(BrF2)3; As-Br-F-S
- OSTI Identifier:
- 1270350
- DOI:
- https://doi.org/10.17188/1270350
Citation Formats
The Materials Project. Materials Data on AsS(BrF2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270350.
The Materials Project. Materials Data on AsS(BrF2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1270350
The Materials Project. 2020.
"Materials Data on AsS(BrF2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1270350. https://www.osti.gov/servlets/purl/1270350. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270350,
title = {Materials Data on AsS(BrF2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {AsS(BrF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AsS(BrF2)3 sheet oriented in the (1, 0, 0) direction. As5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.79 Å) As–F bond length. S2- is bonded in a 6-coordinate geometry to three Br1+ and three F1- atoms. There are one shorter (2.18 Å) and two longer (2.19 Å) S–Br bond lengths. There are a spread of S–F bond distances ranging from 3.01–3.39 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom.},
doi = {10.17188/1270350},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}