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Title: Materials Data on Cr4OF11 by Materials Project

Abstract

Cr4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.93–1.99 Å. In the second Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the third Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is three shorter (1.94 Å) and three longer (1.95 Å) Cr–F bond length. In the fourth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the fifth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharingmore » octahedra tilt angles range from 35–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. In the sixth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the seventh Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.93–1.99 Å. In the eighth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-779363
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; Cr4OF11; Cr-F-O
OSTI Identifier:
1306338
DOI:
10.17188/1306338

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cr4OF11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306338.
Persson, Kristin, & Project, Materials. Materials Data on Cr4OF11 by Materials Project. United States. doi:10.17188/1306338.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cr4OF11 by Materials Project". United States. doi:10.17188/1306338. https://www.osti.gov/servlets/purl/1306338. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1306338,
title = {Materials Data on Cr4OF11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cr4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.93–1.99 Å. In the second Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the third Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is three shorter (1.94 Å) and three longer (1.95 Å) Cr–F bond length. In the fourth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the fifth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. In the sixth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the seventh Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.93–1.99 Å. In the eighth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms.},
doi = {10.17188/1306338},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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