U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Rb3B12H12Br by Materials Project
Abstract
Rb3B12H12Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to eight H+0.83+ and two equivalent Br1- atoms. There are four shorter (3.05 Å) and four longer (3.12 Å) Rb–H bond lengths. Both Rb–Br bond lengths are 3.57 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. There are two inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent Rb1+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent Rb1+ and one B1- atom. Br1- is bonded to six equivalent Rb1+ atoms to form corner-sharing BrRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
- Publication Date:
- Other Number(s):
- mp-24796
- 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; B-Br-H-Rb; Rb3B12H12Br; crystal structure
- OSTI Identifier:
- 1200230
- DOI:
- https://doi.org/10.17188/1200230
Citation Formats
Materials Data on Rb3B12H12Br by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1200230.
Materials Data on Rb3B12H12Br by Materials Project. United States. doi:https://doi.org/10.17188/1200230
2020.
"Materials Data on Rb3B12H12Br by Materials Project". United States. doi:https://doi.org/10.17188/1200230. https://www.osti.gov/servlets/purl/1200230. Pub date:Mon Jul 20 04:00:00 UTC 2020
@article{osti_1200230,
title = {Materials Data on Rb3B12H12Br by Materials Project},
abstractNote = {Rb3B12H12Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to eight H+0.83+ and two equivalent Br1- atoms. There are four shorter (3.05 Å) and four longer (3.12 Å) Rb–H bond lengths. Both Rb–Br bond lengths are 3.57 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. There are two inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent Rb1+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent Rb1+ and one B1- atom. Br1- is bonded to six equivalent Rb1+ atoms to form corner-sharing BrRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1200230},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}