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

Title: Materials Data on Cr2O3 by Materials Project

Abstract

Cr2O3 is Corundum-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are five shorter (2.03 Å) and one longer (2.04 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are three shorter (2.03 Å) and three longer (2.04 Å) Cr–O bond lengths. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Cr–O bond lengths are 2.03 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2-more » atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the eighth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the ninth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the tenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the twelfth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the thirteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the fourteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the fifteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the sixteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.98–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the second O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the third O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of edge and corner-sharing OCr4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-776873
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; Cr2O3; Cr-O
OSTI Identifier:
1304518
DOI:
10.17188/1304518

Citation Formats

The Materials Project. Materials Data on Cr2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304518.
The Materials Project. Materials Data on Cr2O3 by Materials Project. United States. doi:10.17188/1304518.
The Materials Project. 2020. "Materials Data on Cr2O3 by Materials Project". United States. doi:10.17188/1304518. https://www.osti.gov/servlets/purl/1304518. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1304518,
title = {Materials Data on Cr2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr2O3 is Corundum-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are five shorter (2.03 Å) and one longer (2.04 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are three shorter (2.03 Å) and three longer (2.04 Å) Cr–O bond lengths. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Cr–O bond lengths are 2.03 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the eighth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the ninth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the tenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the twelfth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the thirteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the fourteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the fifteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the sixteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.98–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the second O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the third O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of edge and corner-sharing OCr4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids.},
doi = {10.17188/1304518},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: