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Title: Materials Data on CrO2 by Materials Project

Abstract

CrO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three CrO4 tetrahedra and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–2.10 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO4 tetrahedra and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.81–2.10 Å. In the third Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–O bond distances ranging from 1.70–1.80 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO4 tetrahedra and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.05 Å. In the fifth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tiltmore » angles range from 55–59°. There are a spread of Cr–O bond distances ranging from 1.82–1.87 Å. In the sixth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is two shorter (1.68 Å) and two longer (1.78 Å) Cr–O bond length. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the eighth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Cr–O bond distances ranging from 1.65–1.78 Å. In the ninth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five CrO4 tetrahedra and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.85–2.09 Å. In the tenth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Cr–O bond distances ranging from 1.70–1.82 Å. In the eleventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO4 tetrahedra and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.83–2.09 Å. In the twelfth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Cr–O bond distances ranging from 1.79–1.91 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Cr4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Cr4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Cr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr4+ atoms. In the nineteenth O2- site, O2- is bonded in a water-like geometry to two equivalent Cr4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Cr4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-5295
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; CrO2; Cr-O
OSTI Identifier:
1321337
DOI:
https://doi.org/10.17188/1321337

Citation Formats

The Materials Project. Materials Data on CrO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321337.
The Materials Project. Materials Data on CrO2 by Materials Project. United States. doi:https://doi.org/10.17188/1321337
The Materials Project. 2020. "Materials Data on CrO2 by Materials Project". United States. doi:https://doi.org/10.17188/1321337. https://www.osti.gov/servlets/purl/1321337. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1321337,
title = {Materials Data on CrO2 by Materials Project},
author = {The Materials Project},
abstractNote = {CrO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three CrO4 tetrahedra and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–2.10 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO4 tetrahedra and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.81–2.10 Å. In the third Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–O bond distances ranging from 1.70–1.80 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO4 tetrahedra and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.05 Å. In the fifth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Cr–O bond distances ranging from 1.82–1.87 Å. In the sixth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is two shorter (1.68 Å) and two longer (1.78 Å) Cr–O bond length. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the eighth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Cr–O bond distances ranging from 1.65–1.78 Å. In the ninth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five CrO4 tetrahedra and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.85–2.09 Å. In the tenth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Cr–O bond distances ranging from 1.70–1.82 Å. In the eleventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO4 tetrahedra and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.83–2.09 Å. In the twelfth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Cr–O bond distances ranging from 1.79–1.91 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Cr4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Cr4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Cr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr4+ atoms. In the nineteenth O2- site, O2- is bonded in a water-like geometry to two equivalent Cr4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Cr4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms.},
doi = {10.17188/1321337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}