U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Hg4As2Br3 by Materials Project
Abstract
Hg4As2Br3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two As+2.50- and two equivalent Br1- atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Hg–As bond lengths. There are one shorter (2.99 Å) and one longer (3.19 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one As+2.50- and three equivalent Br1- atoms. The Hg–As bond length is 2.57 Å. All Hg–Br bond lengths are 2.84 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.44 Å. In the second As+2.50- site, As+2.50- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 trigonal pyramids. Br1- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms.
- Publication Date:
- Other Number(s):
- mp-29078
- 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; As-Br-Hg; Hg4As2Br3; crystal structure
- OSTI Identifier:
- 1203150
- DOI:
- https://doi.org/10.17188/1203150
Citation Formats
Materials Data on Hg4As2Br3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203150.
Materials Data on Hg4As2Br3 by Materials Project. United States. doi:https://doi.org/10.17188/1203150
2020.
"Materials Data on Hg4As2Br3 by Materials Project". United States. doi:https://doi.org/10.17188/1203150. https://www.osti.gov/servlets/purl/1203150. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1203150,
title = {Materials Data on Hg4As2Br3 by Materials Project},
abstractNote = {Hg4As2Br3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two As+2.50- and two equivalent Br1- atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Hg–As bond lengths. There are one shorter (2.99 Å) and one longer (3.19 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one As+2.50- and three equivalent Br1- atoms. The Hg–As bond length is 2.57 Å. All Hg–Br bond lengths are 2.84 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.44 Å. In the second As+2.50- site, As+2.50- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 trigonal pyramids. Br1- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms.},
doi = {10.17188/1203150},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}