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Title: Materials Data on CaCoF4 by Materials Project

Abstract

CaCoF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.39 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.98 Å) and two longer (2.01 Å) Co–F bond length. In the second Co2+ site, Co2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.97 Å) and two longer (2.01 Å) Co–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Co2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Co2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Co2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Co2+ atom.

Publication Date:
Other Number(s):
mvc-14346
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; CaCoF4; Ca-Co-F
OSTI Identifier:
1319116
DOI:
https://doi.org/10.17188/1319116

Citation Formats

The Materials Project. Materials Data on CaCoF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319116.
The Materials Project. Materials Data on CaCoF4 by Materials Project. United States. doi:https://doi.org/10.17188/1319116
The Materials Project. 2020. "Materials Data on CaCoF4 by Materials Project". United States. doi:https://doi.org/10.17188/1319116. https://www.osti.gov/servlets/purl/1319116. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1319116,
title = {Materials Data on CaCoF4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCoF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.39 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.98 Å) and two longer (2.01 Å) Co–F bond length. In the second Co2+ site, Co2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.97 Å) and two longer (2.01 Å) Co–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Co2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Co2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Co2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Co2+ atom.},
doi = {10.17188/1319116},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}