U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZnNiO3 by Materials Project
Abstract
NiZnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is four shorter (1.93 Å) and two longer (1.98 Å) Ni–O bond length. Zn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni4+ and three equivalent Zn2+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mvc-4008
- 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; ZnNiO3; Ni-O-Zn
- OSTI Identifier:
- 1320838
- DOI:
- https://doi.org/10.17188/1320838
Citation Formats
The Materials Project. Materials Data on ZnNiO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1320838.
The Materials Project. Materials Data on ZnNiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1320838
The Materials Project. 2020.
"Materials Data on ZnNiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1320838. https://www.osti.gov/servlets/purl/1320838. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1320838,
title = {Materials Data on ZnNiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {NiZnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is four shorter (1.93 Å) and two longer (1.98 Å) Ni–O bond length. Zn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni4+ and three equivalent Zn2+ atoms.},
doi = {10.17188/1320838},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}