U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Hg6Sb5Br7 by Materials Project
Abstract
Hg6Sb5Br7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to two Sb1- and three equivalent Br1- atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Hg–Sb bond lengths. There are a spread of Hg–Br bond distances ranging from 3.40–3.60 Å. There are three inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded to three equivalent Hg2+, one Sb1-, and one Br1- atom to form distorted SbHg3SbBr trigonal bipyramids that share corners with three equivalent SbHg3Sb tetrahedra and a cornercorner with one SbHg3SbBr trigonal bipyramid. The Sb–Sb bond length is 2.92 Å. The Sb–Br bond length is 3.15 Å. In the second Sb1- site, Sb1- is bonded in an octahedral geometry to six equivalent Br1- atoms. All Sb–Br bond lengths are 2.85 Å. In the third Sb1- site, Sb1- is bonded to three equivalent Hg2+ and one Sb1- atom to form corner-sharing SbHg3Sb tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two equivalent Sb1- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ and one Sb1-more »
- Publication Date:
- Other Number(s):
- mp-23453
- 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-Hg-Sb; Hg6Sb5Br7; crystal structure
- OSTI Identifier:
- 1199522
- DOI:
- https://doi.org/10.17188/1199522
Citation Formats
Materials Data on Hg6Sb5Br7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199522.
Materials Data on Hg6Sb5Br7 by Materials Project. United States. doi:https://doi.org/10.17188/1199522
2020.
"Materials Data on Hg6Sb5Br7 by Materials Project". United States. doi:https://doi.org/10.17188/1199522. https://www.osti.gov/servlets/purl/1199522. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1199522,
title = {Materials Data on Hg6Sb5Br7 by Materials Project},
abstractNote = {Hg6Sb5Br7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to two Sb1- and three equivalent Br1- atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Hg–Sb bond lengths. There are a spread of Hg–Br bond distances ranging from 3.40–3.60 Å. There are three inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded to three equivalent Hg2+, one Sb1-, and one Br1- atom to form distorted SbHg3SbBr trigonal bipyramids that share corners with three equivalent SbHg3Sb tetrahedra and a cornercorner with one SbHg3SbBr trigonal bipyramid. The Sb–Sb bond length is 2.92 Å. The Sb–Br bond length is 3.15 Å. In the second Sb1- site, Sb1- is bonded in an octahedral geometry to six equivalent Br1- atoms. All Sb–Br bond lengths are 2.85 Å. In the third Sb1- site, Sb1- is bonded to three equivalent Hg2+ and one Sb1- atom to form corner-sharing SbHg3Sb tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two equivalent Sb1- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ and one Sb1- atom.},
doi = {10.17188/1199522},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}