U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Tb4BBr6 by Materials Project
Abstract
Tb4BBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing TbB2Br4 octahedra. The corner-sharing octahedral tilt angles are 7°. There are one shorter (2.66 Å) and one longer (2.69 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.91–3.01 Å. In the second Tb site, Tb is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. The Tb–B bond length is 2.54 Å. There are a spread of Tb–Br bond distances ranging from 2.77–3.15 Å. In the third Tb site, Tb is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing TbB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are one shorter (2.62 Å) and one longer (2.68 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.89–3.09 Å. In the fourth Tb site, Tb is bonded to one Bmore »
- Publication Date:
- Other Number(s):
- mp-29847
- 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-Tb; Tb4BBr6; crystal structure
- OSTI Identifier:
- 1204295
- DOI:
- https://doi.org/10.17188/1204295
Citation Formats
Materials Data on Tb4BBr6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204295.
Materials Data on Tb4BBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1204295
2020.
"Materials Data on Tb4BBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1204295. https://www.osti.gov/servlets/purl/1204295. Pub date:Fri May 01 04:00:00 UTC 2020
@article{osti_1204295,
title = {Materials Data on Tb4BBr6 by Materials Project},
abstractNote = {Tb4BBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing TbB2Br4 octahedra. The corner-sharing octahedral tilt angles are 7°. There are one shorter (2.66 Å) and one longer (2.69 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.91–3.01 Å. In the second Tb site, Tb is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. The Tb–B bond length is 2.54 Å. There are a spread of Tb–Br bond distances ranging from 2.77–3.15 Å. In the third Tb site, Tb is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing TbB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are one shorter (2.62 Å) and one longer (2.68 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.89–3.09 Å. In the fourth Tb site, Tb is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. The Tb–B bond length is 2.54 Å. There are a spread of Tb–Br bond distances ranging from 2.84–3.11 Å. B is bonded to six Tb atoms to form edge-sharing BTb6 octahedra. There are six inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Tb atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Tb atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fifth Br site, Br is bonded in a rectangular see-saw-like geometry to four Tb atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms.},
doi = {10.17188/1204295},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}