U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- 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}
}