U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Bi2Se3 by Materials Project
Abstract
Bi2Se3 crystallizes in the tetragonal P4_2/nmc 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 six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.83–3.40 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.86–3.22 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Bi–Se bond distances ranging from 2.97–3.00 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Se2- site, Se2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing SeBi4 tetrahedra. In the third Se2- site, Se2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing SeBi4 tetrahedra.
- Publication Date:
- Other Number(s):
- mp-1198150
- 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-Se; Bi2Se3; crystal structure
- OSTI Identifier:
- 1718518
- DOI:
- https://doi.org/10.17188/1718518
Citation Formats
Materials Data on Bi2Se3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1718518.
Materials Data on Bi2Se3 by Materials Project. United States. doi:https://doi.org/10.17188/1718518
2020.
"Materials Data on Bi2Se3 by Materials Project". United States. doi:https://doi.org/10.17188/1718518. https://www.osti.gov/servlets/purl/1718518. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1718518,
title = {Materials Data on Bi2Se3 by Materials Project},
abstractNote = {Bi2Se3 crystallizes in the tetragonal P4_2/nmc 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 six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.83–3.40 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.86–3.22 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Bi–Se bond distances ranging from 2.97–3.00 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Se2- site, Se2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing SeBi4 tetrahedra. In the third Se2- site, Se2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing SeBi4 tetrahedra.},
doi = {10.17188/1718518},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}