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

Title: Materials Data on Cr5O12 by Materials Project

Abstract

Cr2(CrO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Cr+4.80+ sites. In the first Cr+4.80+ site, Cr+4.80+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–29°. All Cr–O bond lengths are 1.66 Å. In the second Cr+4.80+ site, Cr+4.80+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.00 Å. In the third Cr+4.80+ site, Cr+4.80+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–38°. There is two shorter (1.66 Å) and two longer (1.67 Å) Cr–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Cr+4.80+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the fifth O2- site, O2-more » is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms.« less

Publication Date:
Other Number(s):
mp-773920
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; Cr5O12; Cr-O
OSTI Identifier:
1302213
DOI:
10.17188/1302213

Citation Formats

The Materials Project. Materials Data on Cr5O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302213.
The Materials Project. Materials Data on Cr5O12 by Materials Project. United States. doi:10.17188/1302213.
The Materials Project. 2020. "Materials Data on Cr5O12 by Materials Project". United States. doi:10.17188/1302213. https://www.osti.gov/servlets/purl/1302213. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1302213,
title = {Materials Data on Cr5O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr2(CrO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Cr+4.80+ sites. In the first Cr+4.80+ site, Cr+4.80+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–29°. All Cr–O bond lengths are 1.66 Å. In the second Cr+4.80+ site, Cr+4.80+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.00 Å. In the third Cr+4.80+ site, Cr+4.80+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–38°. There is two shorter (1.66 Å) and two longer (1.67 Å) Cr–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Cr+4.80+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms.},
doi = {10.17188/1302213},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: