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

Title: Materials Data on Zn3Cr2O7 by Materials Project

Abstract

Cr2Zn3O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.03 Å) and one longer (2.08 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cr4+ and three equivalent Zn2+ atoms to form corner-sharing OZn3Cr tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to two equivalent Cr4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Cr2 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mvc-3668
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; Zn3Cr2O7; Cr-O-Zn
OSTI Identifier:
1320652
DOI:
https://doi.org/10.17188/1320652

Citation Formats

The Materials Project. Materials Data on Zn3Cr2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320652.
The Materials Project. Materials Data on Zn3Cr2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1320652
The Materials Project. 2020. "Materials Data on Zn3Cr2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1320652. https://www.osti.gov/servlets/purl/1320652. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1320652,
title = {Materials Data on Zn3Cr2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr2Zn3O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.03 Å) and one longer (2.08 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cr4+ and three equivalent Zn2+ atoms to form corner-sharing OZn3Cr tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to two equivalent Cr4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Cr2 tetrahedra.},
doi = {10.17188/1320652},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}