U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TlCrO3 by Materials Project
Abstract
TlCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Cr–O bond distances ranging from 2.02–2.06 Å. Tl1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.25–2.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cr5+ and two equivalent Tl1+ atoms to form distorted corner-sharing OTl2Cr2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cr5+ and three equivalent Tl1+ atoms.
- Publication Date:
- Other Number(s):
- mp-1105306
- 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; Cr-O-Tl; TlCrO3; crystal structure
- OSTI Identifier:
- 1732345
- DOI:
- https://doi.org/10.17188/1732345
Citation Formats
Materials Data on TlCrO3 by Materials Project. United States: N. p., 2018.
Web. doi:10.17188/1732345.
Materials Data on TlCrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1732345
2018.
"Materials Data on TlCrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1732345. https://www.osti.gov/servlets/purl/1732345. Pub date:Thu Jul 19 04:00:00 UTC 2018
@article{osti_1732345,
title = {Materials Data on TlCrO3 by Materials Project},
abstractNote = {TlCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Cr–O bond distances ranging from 2.02–2.06 Å. Tl1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.25–2.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cr5+ and two equivalent Tl1+ atoms to form distorted corner-sharing OTl2Cr2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cr5+ and three equivalent Tl1+ atoms.},
doi = {10.17188/1732345},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}