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Title: Materials Data on CaCr3F6 by Materials Project

Abstract

CaCr3F6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in an octahedral geometry to six F atoms. There are a spread of Ca–F bond distances ranging from 2.21–2.41 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a linear geometry to two equivalent F atoms. Both Cr–F bond lengths are 1.97 Å. In the second Cr site, Cr is bonded in a square co-planar geometry to four F atoms. There is two shorter (1.96 Å) and two longer (2.02 Å) Cr–F bond length. In the third Cr site, Cr is bonded in a linear geometry to two equivalent F atoms. Both Cr–F bond lengths are 2.08 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to one Ca and two Cr atoms. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and one Cr atom. In the third F site, F is bonded in a water-like geometry to one Ca and one Cr atom.

Publication Date:
Other Number(s):
mp-1214943
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; CaCr3F6; Ca-Cr-F
OSTI Identifier:
1724858
DOI:
https://doi.org/10.17188/1724858

Citation Formats

The Materials Project. Materials Data on CaCr3F6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1724858.
The Materials Project. Materials Data on CaCr3F6 by Materials Project. United States. doi:https://doi.org/10.17188/1724858
The Materials Project. 2019. "Materials Data on CaCr3F6 by Materials Project". United States. doi:https://doi.org/10.17188/1724858. https://www.osti.gov/servlets/purl/1724858. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1724858,
title = {Materials Data on CaCr3F6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCr3F6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in an octahedral geometry to six F atoms. There are a spread of Ca–F bond distances ranging from 2.21–2.41 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a linear geometry to two equivalent F atoms. Both Cr–F bond lengths are 1.97 Å. In the second Cr site, Cr is bonded in a square co-planar geometry to four F atoms. There is two shorter (1.96 Å) and two longer (2.02 Å) Cr–F bond length. In the third Cr site, Cr is bonded in a linear geometry to two equivalent F atoms. Both Cr–F bond lengths are 2.08 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to one Ca and two Cr atoms. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and one Cr atom. In the third F site, F is bonded in a water-like geometry to one Ca and one Cr atom.},
doi = {10.17188/1724858},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}