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Title: Materials Data on ZnCr4NiO8 by Materials Project

Abstract

Cr4NiZnO8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent NiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent CrO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Cr–O bond lengths. Ni2+ is bonded to four equivalent O2- atoms to form NiO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–O bond lengths are 1.98 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Zn–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnCr3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Cr3+ and one Ni2+ atom to form distorted OCr3Ni trigonal pyramids that share corners with twelve OZnCr3 trigonal pyramids and edges with three equivalent OCr3Nimore » trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1215758
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; ZnCr4NiO8; Cr-Ni-O-Zn
OSTI Identifier:
1722456
DOI:
https://doi.org/10.17188/1722456

Citation Formats

The Materials Project. Materials Data on ZnCr4NiO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722456.
The Materials Project. Materials Data on ZnCr4NiO8 by Materials Project. United States. doi:https://doi.org/10.17188/1722456
The Materials Project. 2020. "Materials Data on ZnCr4NiO8 by Materials Project". United States. doi:https://doi.org/10.17188/1722456. https://www.osti.gov/servlets/purl/1722456. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1722456,
title = {Materials Data on ZnCr4NiO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr4NiZnO8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent NiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent CrO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Cr–O bond lengths. Ni2+ is bonded to four equivalent O2- atoms to form NiO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–O bond lengths are 1.98 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Zn–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnCr3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Cr3+ and one Ni2+ atom to form distorted OCr3Ni trigonal pyramids that share corners with twelve OZnCr3 trigonal pyramids and edges with three equivalent OCr3Ni trigonal pyramids.},
doi = {10.17188/1722456},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}