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Title: Materials Data on Zn2NiO3 by Materials Project

Abstract

NiZn2O3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent ZnO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with ten equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.13 Å) and two longer (2.15 Å) Ni–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent ZnO6 octahedra, edges with five equivalent NiO6 octahedra, and edges with seven equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.15 Å) and two longer (2.17 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni2+ and four equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to two equivalent Ni2+ and four equivalent Zn2+ atoms to form a mixture of edgemore » and corner-sharing OZn4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.« less

Publication Date:
Other Number(s):
mp-1215778
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; Zn2NiO3; Ni-O-Zn
OSTI Identifier:
1686026
DOI:
https://doi.org/10.17188/1686026

Citation Formats

The Materials Project. Materials Data on Zn2NiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686026.
The Materials Project. Materials Data on Zn2NiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1686026
The Materials Project. 2020. "Materials Data on Zn2NiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1686026. https://www.osti.gov/servlets/purl/1686026. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1686026,
title = {Materials Data on Zn2NiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {NiZn2O3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent ZnO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with ten equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.13 Å) and two longer (2.15 Å) Ni–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent ZnO6 octahedra, edges with five equivalent NiO6 octahedra, and edges with seven equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.15 Å) and two longer (2.17 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni2+ and four equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to two equivalent Ni2+ and four equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},
doi = {10.17188/1686026},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}