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

Title: Materials Data on ZnCrO4 by Materials Project

Abstract

ZnCrO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–62°. There are a spread of Cr–O bond distances ranging from 1.64–1.76 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There is two shorter (1.64 Å) and two longer (1.71 Å) Cr–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.18 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra and edges with three ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.19 Å. There are five inequivalent O2-more » sites. In the first O2- site, O2- is bonded to one Cr6+ and three Zn2+ atoms to form distorted edge-sharing OZn3Cr tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Cr6+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two Zn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-772296
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; ZnCrO4; Cr-O-Zn
OSTI Identifier:
1301159
DOI:
https://doi.org/10.17188/1301159

Citation Formats

The Materials Project. Materials Data on ZnCrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301159.
The Materials Project. Materials Data on ZnCrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1301159
The Materials Project. 2020. "Materials Data on ZnCrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1301159. https://www.osti.gov/servlets/purl/1301159. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1301159,
title = {Materials Data on ZnCrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnCrO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–62°. There are a spread of Cr–O bond distances ranging from 1.64–1.76 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There is two shorter (1.64 Å) and two longer (1.71 Å) Cr–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.18 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra and edges with three ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cr6+ and three Zn2+ atoms to form distorted edge-sharing OZn3Cr tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Cr6+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two Zn2+ atoms.},
doi = {10.17188/1301159},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}