U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TlB3O5 by Materials Project
Abstract
TlB3O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–3.40 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two B3+ atoms. In themore »
- Publication Date:
- Other Number(s):
- mp-29155
- 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-O-Tl; crystal structure; TlB3O5
- OSTI Identifier:
- 1203283
- DOI:
- https://doi.org/10.17188/1203283
Citation Formats
Materials Data on TlB3O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203283.
Materials Data on TlB3O5 by Materials Project. United States. doi:https://doi.org/10.17188/1203283
2020.
"Materials Data on TlB3O5 by Materials Project". United States. doi:https://doi.org/10.17188/1203283. https://www.osti.gov/servlets/purl/1203283. Pub date:Sun Jul 19 20:00:00 EDT 2020
@article{osti_1203283,
title = {Materials Data on TlB3O5 by Materials Project},
abstractNote = {TlB3O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–3.40 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two B3+ atoms.},
doi = {10.17188/1203283},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}