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Title: Materials Data on Zn(NiO2)2 by Materials Project

Abstract

Zn(NiO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Ni–O bond distances ranging from 1.91–2.01 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Ni–O bond distances ranging from 1.94–2.05 Å. Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.19–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ni3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OZn2Ni3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ni3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to three equivalent Ni3+ and two equivalent Zn2+ atoms to form amore » mixture of distorted corner and edge-sharing OZn2Ni3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ni3+ and two equivalent Zn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-12658
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; Zn(NiO2)2; Ni-O-Zn
OSTI Identifier:
1318619
DOI:
https://doi.org/10.17188/1318619

Citation Formats

The Materials Project. Materials Data on Zn(NiO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318619.
The Materials Project. Materials Data on Zn(NiO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1318619
The Materials Project. 2020. "Materials Data on Zn(NiO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1318619. https://www.osti.gov/servlets/purl/1318619. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1318619,
title = {Materials Data on Zn(NiO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn(NiO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Ni–O bond distances ranging from 1.91–2.01 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Ni–O bond distances ranging from 1.94–2.05 Å. Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.19–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ni3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OZn2Ni3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ni3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to three equivalent Ni3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OZn2Ni3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ni3+ and two equivalent Zn2+ atoms.},
doi = {10.17188/1318619},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}