U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Y4BBr6 by Materials Project
Abstract
Y4BBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing YB2Br4 octahedra. The corner-sharing octahedral tilt angles are 7°. There are one shorter (2.65 Å) and one longer (2.68 Å) Y–B bond lengths. There are a spread of Y–Br bond distances ranging from 2.90–3.01 Å. In the second Y site, Y is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing YBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. The Y–B bond length is 2.53 Å. There are a spread of Y–Br bond distances ranging from 2.76–3.14 Å. In the third Y site, Y is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing YB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are one shorter (2.61 Å) and one longer (2.67 Å) Y–B bond lengths. There are a spread of Y–Br bond distances ranging from 2.89–3.09 Å. In the fourth Y site, Y is bonded to one Bmore »
- Publication Date:
- Other Number(s):
- mp-29485
- 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-Y; Y4BBr6; crystal structure
- OSTI Identifier:
- 1203963
- DOI:
- https://doi.org/10.17188/1203963
Citation Formats
Materials Data on Y4BBr6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203963.
Materials Data on Y4BBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1203963
2020.
"Materials Data on Y4BBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1203963. https://www.osti.gov/servlets/purl/1203963. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1203963,
title = {Materials Data on Y4BBr6 by Materials Project},
abstractNote = {Y4BBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing YB2Br4 octahedra. The corner-sharing octahedral tilt angles are 7°. There are one shorter (2.65 Å) and one longer (2.68 Å) Y–B bond lengths. There are a spread of Y–Br bond distances ranging from 2.90–3.01 Å. In the second Y site, Y is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing YBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. The Y–B bond length is 2.53 Å. There are a spread of Y–Br bond distances ranging from 2.76–3.14 Å. In the third Y site, Y is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing YB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are one shorter (2.61 Å) and one longer (2.67 Å) Y–B bond lengths. There are a spread of Y–Br bond distances ranging from 2.89–3.09 Å. In the fourth Y site, Y is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing YBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. The Y–B bond length is 2.52 Å. There are a spread of Y–Br bond distances ranging from 2.83–3.11 Å. B is bonded to six Y atoms to form edge-sharing BY6 octahedra. There are six inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Y atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the fifth Br site, Br is bonded in a rectangular see-saw-like geometry to four Y atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms.},
doi = {10.17188/1203963},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}