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Title: Materials Data on Zn2Ni3O8 by Materials Project

Abstract

Ni3Zn2O8 is Marcasite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is two shorter (1.88 Å) and four longer (1.89 Å) Ni–O bond length. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.90 Å. Zn2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ and one Zn2+ atom. In the third O2- site, O2- is bonded to two Ni4+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Ni2 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mvc-3317
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; Zn2Ni3O8; Ni-O-Zn
OSTI Identifier:
1320523
DOI:
https://doi.org/10.17188/1320523

Citation Formats

The Materials Project. Materials Data on Zn2Ni3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320523.
The Materials Project. Materials Data on Zn2Ni3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1320523
The Materials Project. 2020. "Materials Data on Zn2Ni3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1320523. https://www.osti.gov/servlets/purl/1320523. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1320523,
title = {Materials Data on Zn2Ni3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni3Zn2O8 is Marcasite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is two shorter (1.88 Å) and four longer (1.89 Å) Ni–O bond length. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.90 Å. Zn2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ and one Zn2+ atom. In the third O2- site, O2- is bonded to two Ni4+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Ni2 tetrahedra.},
doi = {10.17188/1320523},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}