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

Title: Materials Data on ZnNi2O5 by Materials Project

Abstract

Ni2ZnO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.84–1.90 Å. In the second Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.84–1.90 Å. In the third Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.84–1.90 Å. In the fourth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.84–1.90 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.14–2.52 Å. In the second Zn2+ site, Zn2+ is bondedmore » in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ni4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the second O2- site, O2- is bonded to two Ni4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ni4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni4+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni4+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni4+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+ and two equivalent Zn2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+ and two equivalent Zn2+ atoms.« less

Publication Date:
Other Number(s):
mvc-5086
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; ZnNi2O5; Ni-O-Zn
OSTI Identifier:
1321250
DOI:
10.17188/1321250

Citation Formats

The Materials Project. Materials Data on ZnNi2O5 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1321250.
The Materials Project. Materials Data on ZnNi2O5 by Materials Project. United States. doi:10.17188/1321250.
The Materials Project. 2014. "Materials Data on ZnNi2O5 by Materials Project". United States. doi:10.17188/1321250. https://www.osti.gov/servlets/purl/1321250. Pub date:Sat Feb 08 00:00:00 EST 2014
@article{osti_1321250,
title = {Materials Data on ZnNi2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni2ZnO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.84–1.90 Å. In the second Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.84–1.90 Å. In the third Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.84–1.90 Å. In the fourth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.84–1.90 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.14–2.52 Å. In the second Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ni4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the second O2- site, O2- is bonded to two Ni4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ni4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni4+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni4+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni4+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+ and two equivalent Zn2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+ and two equivalent Zn2+ atoms.},
doi = {10.17188/1321250},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

Dataset:

Save / Share: