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Title: Materials Data on CsCu2F5 by Materials Project

Abstract

CsCu2F5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.97–3.53 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five F1- atoms to form CuF5 square pyramids that share corners with two equivalent CuF6 octahedra and corners with two equivalent CuF5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cu–F bond distances ranging from 1.90–2.39 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.95–2.16 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.88 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 2-coordinate geometry to three equivalent Cs1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ andmore » two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms.« less

Publication Date:
Other Number(s):
mp-572903
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; CsCu2F5; Cs-Cu-F
OSTI Identifier:
1276445
DOI:
10.17188/1276445

Citation Formats

The Materials Project. Materials Data on CsCu2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276445.
The Materials Project. Materials Data on CsCu2F5 by Materials Project. United States. doi:10.17188/1276445.
The Materials Project. 2020. "Materials Data on CsCu2F5 by Materials Project". United States. doi:10.17188/1276445. https://www.osti.gov/servlets/purl/1276445. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1276445,
title = {Materials Data on CsCu2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {CsCu2F5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.97–3.53 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five F1- atoms to form CuF5 square pyramids that share corners with two equivalent CuF6 octahedra and corners with two equivalent CuF5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cu–F bond distances ranging from 1.90–2.39 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.95–2.16 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.88 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 2-coordinate geometry to three equivalent Cs1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms.},
doi = {10.17188/1276445},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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