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Title: Materials Data on Cr2F5 by Materials Project

Abstract

Cr2F5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 2.00–2.67 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.93 Å) and four longer (1.96 Å) Cr–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+2.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cr+2.50+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558380
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; Cr2F5; Cr-F
OSTI Identifier:
1270311
DOI:
10.17188/1270311

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cr2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270311.
Persson, Kristin, & Project, Materials. Materials Data on Cr2F5 by Materials Project. United States. doi:10.17188/1270311.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cr2F5 by Materials Project". United States. doi:10.17188/1270311. https://www.osti.gov/servlets/purl/1270311. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1270311,
title = {Materials Data on Cr2F5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cr2F5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 2.00–2.67 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.93 Å) and four longer (1.96 Å) Cr–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+2.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cr+2.50+ atoms.},
doi = {10.17188/1270311},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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