Materials Data on TlB3O5 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1203283
- Report Number(s):
- mp-29155
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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