Materials Data on TlNiO3 by Materials Project
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.
- 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:
- 1317398
- Report Number(s):
- mp-998781
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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