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Title: Materials Data on Cr19O48 by Materials Project

Abstract

Cr19O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Cr+5.05+ sites. In the first Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.13 Å. In the second Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–65°. There are a spread of Cr–O bond distances ranging from 1.63–1.77 Å. In the third Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–49°. There are a spread of Cr–O bond distances ranging from 1.60–1.76 Å. In the fourth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of Cr–O bond distances ranging from 1.58–1.73 Å. In the fifth Cr+5.05+ site, Cr+5.05+ 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 1.97–2.04 Å.more » In the sixth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.07 Å. In the seventh Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Cr–O bond distances ranging from 1.58–1.71 Å. In the eighth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Cr–O bond distances ranging from 1.58–1.79 Å. In the ninth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. In the tenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–55°. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. In the eleventh Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Cr–O bond distances ranging from 1.58–1.80 Å. In the twelfth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the thirteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.82–2.04 Å. In the fourteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with six CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.92–2.13 Å. In the fifteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.95–2.08 Å. In the sixteenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of Cr–O bond distances ranging from 1.60–1.77 Å. In the seventeenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are a spread of Cr–O bond distances ranging from 1.59–1.72 Å. In the eighteenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of Cr–O bond distances ranging from 1.64–1.77 Å. In the nineteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.85–2.27 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+5.05+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cr+5.05+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+5.05+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+5.05+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted linear geometry to two Cr+5.05+ atoms. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+5.05+ atoms. In the forty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the forty-fourth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the forty-fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the forty-sixth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Cr+5.05+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1308793
Report Number(s):
mp-850874
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Cr19O48; Cr-O

Citation Formats

The Materials Project. Materials Data on Cr19O48 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308793.
The Materials Project. Materials Data on Cr19O48 by Materials Project. United States. https://doi.org/10.17188/1308793
The Materials Project. 2020. "Materials Data on Cr19O48 by Materials Project". United States. https://doi.org/10.17188/1308793. https://www.osti.gov/servlets/purl/1308793.
@article{osti_1308793,
title = {Materials Data on Cr19O48 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr19O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Cr+5.05+ sites. In the first Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.13 Å. In the second Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–65°. There are a spread of Cr–O bond distances ranging from 1.63–1.77 Å. In the third Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–49°. There are a spread of Cr–O bond distances ranging from 1.60–1.76 Å. In the fourth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of Cr–O bond distances ranging from 1.58–1.73 Å. In the fifth Cr+5.05+ site, Cr+5.05+ 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 1.97–2.04 Å. In the sixth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.07 Å. In the seventh Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Cr–O bond distances ranging from 1.58–1.71 Å. In the eighth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Cr–O bond distances ranging from 1.58–1.79 Å. In the ninth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. In the tenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–55°. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. In the eleventh Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Cr–O bond distances ranging from 1.58–1.80 Å. In the twelfth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the thirteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.82–2.04 Å. In the fourteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with six CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.92–2.13 Å. In the fifteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.95–2.08 Å. In the sixteenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of Cr–O bond distances ranging from 1.60–1.77 Å. In the seventeenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are a spread of Cr–O bond distances ranging from 1.59–1.72 Å. In the eighteenth Cr+5.05+ site, Cr+5.05+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of Cr–O bond distances ranging from 1.64–1.77 Å. In the nineteenth Cr+5.05+ site, Cr+5.05+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.85–2.27 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+5.05+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cr+5.05+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+5.05+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+5.05+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr+5.05+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted linear geometry to two Cr+5.05+ atoms. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+5.05+ atoms. In the forty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.05+ atoms. In the forty-fourth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the forty-fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the forty-sixth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.05+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr+5.05+ atoms. In the forty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Cr+5.05+ atoms.},
doi = {10.17188/1308793},
url = {https://www.osti.gov/biblio/1308793}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}