DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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 » 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°.« less

Publication Date:
Other Number(s):
mp-1215738
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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}
}