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Title: Materials Data on CaCr2F12 by Materials Project

Abstract

CaCr2F12 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaCr2F12 ribbon oriented in the (1, 0, 0) direction. Ca2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are two shorter (1.86 Å) and two longer (2.32 Å) Ca–F bond lengths. Cr5+ is bonded in a 2-coordinate geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.52–2.29 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Cr5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Cr5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr5+ atom.

Publication Date:
Other Number(s):
mvc-14383
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; CaCr2F12; Ca-Cr-F
OSTI Identifier:
1319127
DOI:
https://doi.org/10.17188/1319127

Citation Formats

The Materials Project. Materials Data on CaCr2F12 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1319127.
The Materials Project. Materials Data on CaCr2F12 by Materials Project. United States. doi:https://doi.org/10.17188/1319127
The Materials Project. 2013. "Materials Data on CaCr2F12 by Materials Project". United States. doi:https://doi.org/10.17188/1319127. https://www.osti.gov/servlets/purl/1319127. Pub date:Mon Nov 18 00:00:00 EST 2013
@article{osti_1319127,
title = {Materials Data on CaCr2F12 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCr2F12 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaCr2F12 ribbon oriented in the (1, 0, 0) direction. Ca2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are two shorter (1.86 Å) and two longer (2.32 Å) Ca–F bond lengths. Cr5+ is bonded in a 2-coordinate geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.52–2.29 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Cr5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Cr5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr5+ atom.},
doi = {10.17188/1319127},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2013},
month = {11}
}