U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Bi3BrO4 by Materials Project
Abstract
Bi3O4Br is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.50–3.58 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.52–3.57 Å. In the third Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.48–2.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Br1- is bondedmore »
- Publication Date:
- Other Number(s):
- mp-866311
- 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; Bi-Br-O; Bi3BrO4; crystal structure
- OSTI Identifier:
- 1311552
- DOI:
- https://doi.org/10.17188/1311552
Citation Formats
Materials Data on Bi3BrO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1311552.
Materials Data on Bi3BrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1311552
2020.
"Materials Data on Bi3BrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1311552. https://www.osti.gov/servlets/purl/1311552. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1311552,
title = {Materials Data on Bi3BrO4 by Materials Project},
abstractNote = {Bi3O4Br is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.50–3.58 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.52–3.57 Å. In the third Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.48–2.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Br1- is bonded in a body-centered cubic geometry to eight Bi3+ atoms.},
doi = {10.17188/1311552},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}