U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TlNiO3 by Materials Project
Abstract
TlNiO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ni3+ is bonded to six O2- atoms to form distorted corner-sharing NiO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.92–2.02 Å. Tl3+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.31–2.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni3+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ni3+ and two equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ni3+ and two equivalent Tl3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-998781
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; TlNiO3; Ni-O-Tl
- OSTI Identifier:
- 1317398
- DOI:
- https://doi.org/10.17188/1317398
Citation Formats
The Materials Project. Materials Data on TlNiO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317398.
The Materials Project. Materials Data on TlNiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1317398
The Materials Project. 2020.
"Materials Data on TlNiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1317398. https://www.osti.gov/servlets/purl/1317398. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1317398,
title = {Materials Data on TlNiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlNiO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ni3+ is bonded to six O2- atoms to form distorted corner-sharing NiO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.92–2.02 Å. Tl3+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.31–2.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni3+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ni3+ and two equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ni3+ and two equivalent Tl3+ atoms.},
doi = {10.17188/1317398},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}