U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZnNi4O5 by Materials Project
Abstract
Ni4ZnO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with five equivalent NiO6 octahedra, edges with three equivalent ZnO6 octahedra, and edges with nine equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.10 Å) and five longer (2.13 Å) Ni–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent NiO6 octahedra, and edges with twelve equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.15 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ni2+ and one Zn2+ atom to form a mixture of edge and corner-sharing OZnNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to five equivalent Ni2+ and one Zn2+ atom to form a mixture of edge and corner-sharing OZnNi5 octahedra. The corner-sharing octahedra tilt anglesmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1215738
- 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; ZnNi4O5; Ni-O-Zn
- OSTI Identifier:
- 1679177
- DOI:
- https://doi.org/10.17188/1679177
Citation Formats
The Materials Project. Materials Data on ZnNi4O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1679177.
The Materials Project. Materials Data on ZnNi4O5 by Materials Project. United States. doi:https://doi.org/10.17188/1679177
The Materials Project. 2020.
"Materials Data on ZnNi4O5 by Materials Project". United States. doi:https://doi.org/10.17188/1679177. https://www.osti.gov/servlets/purl/1679177. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1679177,
title = {Materials Data on ZnNi4O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni4ZnO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with five equivalent NiO6 octahedra, edges with three equivalent ZnO6 octahedra, and edges with nine equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.10 Å) and five longer (2.13 Å) Ni–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent NiO6 octahedra, and edges with twelve equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.15 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ni2+ and one Zn2+ atom to form a mixture of edge and corner-sharing OZnNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to five equivalent Ni2+ and one Zn2+ atom to form a mixture of edge and corner-sharing OZnNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.10 Å) and four longer (2.13 Å) O–Ni bond lengths. In the third O2- site, O2- is bonded to four equivalent Ni2+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},
doi = {10.17188/1679177},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}