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Title: Materials Data on Cs2CoCu3F10 by Materials Project

Abstract

Cs2CoCu3F10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cs–F bond distances ranging from 2.93–3.20 Å. Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Co–F bond distances ranging from 2.03–2.07 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CoF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cu–F bond distances ranging from 1.92–2.46 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–F bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.90 Å) and two longer (1.93 Å) Cu–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in amore » bent 150 degrees geometry to two Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Co2+, and one Cu2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Co2+, and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Co2+, and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1226314
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs2CoCu3F10; Co-Cs-Cu-F
OSTI Identifier:
1705738
DOI:
https://doi.org/10.17188/1705738

Citation Formats

The Materials Project. Materials Data on Cs2CoCu3F10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705738.
The Materials Project. Materials Data on Cs2CoCu3F10 by Materials Project. United States. doi:https://doi.org/10.17188/1705738
The Materials Project. 2020. "Materials Data on Cs2CoCu3F10 by Materials Project". United States. doi:https://doi.org/10.17188/1705738. https://www.osti.gov/servlets/purl/1705738. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1705738,
title = {Materials Data on Cs2CoCu3F10 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2CoCu3F10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cs–F bond distances ranging from 2.93–3.20 Å. Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Co–F bond distances ranging from 2.03–2.07 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CoF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cu–F bond distances ranging from 1.92–2.46 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–F bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.90 Å) and two longer (1.93 Å) Cu–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Co2+, and one Cu2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Co2+, and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Co2+, and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms.},
doi = {10.17188/1705738},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}