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Title: Materials Data on Cr8O21 by Materials Project

Abstract

Cr8O21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cr+5.25+ sites. In the first Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.78 Å. In the second Cr+5.25+ site, Cr+5.25+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.08 Å. In the third Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–39°. There are a spread of Cr–O bond distances ranging from 1.67–1.81 Å. In the fourth Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–58°. There are a spread of Cr–O bond distances ranging from 1.67–1.85 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to threemore » Cr+5.25+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.25+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.25+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.25+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.25+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Cr+5.25+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.25+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.25+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Cr+5.25+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.25+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1181818
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; Cr8O21; Cr-O
OSTI Identifier:
1732825
DOI:
https://doi.org/10.17188/1732825

Citation Formats

The Materials Project. Materials Data on Cr8O21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732825.
The Materials Project. Materials Data on Cr8O21 by Materials Project. United States. doi:https://doi.org/10.17188/1732825
The Materials Project. 2020. "Materials Data on Cr8O21 by Materials Project". United States. doi:https://doi.org/10.17188/1732825. https://www.osti.gov/servlets/purl/1732825. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1732825,
title = {Materials Data on Cr8O21 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr8O21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cr+5.25+ sites. In the first Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.78 Å. In the second Cr+5.25+ site, Cr+5.25+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.08 Å. In the third Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–39°. There are a spread of Cr–O bond distances ranging from 1.67–1.81 Å. In the fourth Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–58°. There are a spread of Cr–O bond distances ranging from 1.67–1.85 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+5.25+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.25+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.25+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.25+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.25+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Cr+5.25+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.25+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.25+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Cr+5.25+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.25+ atoms.},
doi = {10.17188/1732825},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}