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Title: Materials Data on Ba2Cu5F14 by Materials Project

Abstract

Ba2Cu5F14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–2.84 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Cu–F bond distances ranging from 1.92–2.13 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Cu–F bond distances ranging from 1.93–2.56 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–71°. There are a spread of Cu–F bond distances ranging from 1.90–2.46 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Ba2+ and three Cu2+ atoms. In the second F1- site, F1- is bonded in a distortedmore » trigonal non-coplanar geometry to two equivalent Ba2+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+ and three Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing FBa2Cu2 trigonal pyramids. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Cu2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-29457
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; Ba2Cu5F14; Ba-Cu-F
OSTI Identifier:
1203846
DOI:
https://doi.org/10.17188/1203846

Citation Formats

The Materials Project. Materials Data on Ba2Cu5F14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203846.
The Materials Project. Materials Data on Ba2Cu5F14 by Materials Project. United States. doi:https://doi.org/10.17188/1203846
The Materials Project. 2020. "Materials Data on Ba2Cu5F14 by Materials Project". United States. doi:https://doi.org/10.17188/1203846. https://www.osti.gov/servlets/purl/1203846. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1203846,
title = {Materials Data on Ba2Cu5F14 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Cu5F14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–2.84 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Cu–F bond distances ranging from 1.92–2.13 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Cu–F bond distances ranging from 1.93–2.56 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–71°. There are a spread of Cu–F bond distances ranging from 1.90–2.46 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Ba2+ and three Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+ and three Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing FBa2Cu2 trigonal pyramids. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Cu2+ atoms.},
doi = {10.17188/1203846},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}