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Title: Materials Data on ZnCr2O4 by Materials Project

Abstract

ZnCr2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent ZnO6 pentagonal pyramids, edges with six CrO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Cr–O bond distances ranging from 1.99–2.09 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with six CrO6 octahedra and edges with two equivalent ZnO6 pentagonal pyramids. There are two shorter (1.98 Å) and four longer (2.04 Å) Cr–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six equivalent CrO6 octahedra and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are two shorter (2.05 Å) and four longer (2.32 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.08 Å) and four longer (2.32 Å)more » Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the second O2- site, O2- is bonded to three Cr3+ and one Zn2+ atom to form OZnCr3 trigonal pyramids that share corners with four equivalent OZn2Cr3 trigonal bipyramids, corners with three equivalent OZnCr3 trigonal pyramids, and edges with four equivalent OZn2Cr3 trigonal bipyramids. In the third O2- site, O2- is bonded to three Cr3+ and two Zn2+ atoms to form distorted OZn2Cr3 trigonal bipyramids that share corners with five equivalent OZn2Cr3 trigonal bipyramids, corners with two equivalent OZnCr3 trigonal pyramids, edges with four equivalent OZn2Cr3 trigonal bipyramids, and edges with two equivalent OZnCr3 trigonal pyramids.« less

Publication Date:
Other Number(s):
mvc-12607
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; ZnCr2O4; Cr-O-Zn
OSTI Identifier:
1318591
DOI:
https://doi.org/10.17188/1318591

Citation Formats

The Materials Project. Materials Data on ZnCr2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318591.
The Materials Project. Materials Data on ZnCr2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1318591
The Materials Project. 2020. "Materials Data on ZnCr2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1318591. https://www.osti.gov/servlets/purl/1318591. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1318591,
title = {Materials Data on ZnCr2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnCr2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent ZnO6 pentagonal pyramids, edges with six CrO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Cr–O bond distances ranging from 1.99–2.09 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with six CrO6 octahedra and edges with two equivalent ZnO6 pentagonal pyramids. There are two shorter (1.98 Å) and four longer (2.04 Å) Cr–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six equivalent CrO6 octahedra and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are two shorter (2.05 Å) and four longer (2.32 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.08 Å) and four longer (2.32 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the second O2- site, O2- is bonded to three Cr3+ and one Zn2+ atom to form OZnCr3 trigonal pyramids that share corners with four equivalent OZn2Cr3 trigonal bipyramids, corners with three equivalent OZnCr3 trigonal pyramids, and edges with four equivalent OZn2Cr3 trigonal bipyramids. In the third O2- site, O2- is bonded to three Cr3+ and two Zn2+ atoms to form distorted OZn2Cr3 trigonal bipyramids that share corners with five equivalent OZn2Cr3 trigonal bipyramids, corners with two equivalent OZnCr3 trigonal pyramids, edges with four equivalent OZn2Cr3 trigonal bipyramids, and edges with two equivalent OZnCr3 trigonal pyramids.},
doi = {10.17188/1318591},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}