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Title: Materials Data on Ba3Al2Cu2F16 by Materials Project

Abstract

Ba3Cu2Al2F16 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.71–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.27 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.14 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent AlF6 octahedra and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Cu–F bond distances ranging from 1.91–2.38 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent AlF6 octahedra and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°.more » There are a spread of Cu–F bond distances ranging from 1.89–2.49 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with four CuF6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Al–F bond distances ranging from 1.80–1.88 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Al–F bond distances ranging from 1.79–1.90 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, two Cu2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to two Ba2+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to three Ba2+ and one Al3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Al3+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cu2+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one Al3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and one Al3+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Cu2+ atom. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Cu2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556036
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; Ba3Al2Cu2F16; Al-Ba-Cu-F
OSTI Identifier:
1269129
DOI:
10.17188/1269129

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba3Al2Cu2F16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269129.
Persson, Kristin, & Project, Materials. Materials Data on Ba3Al2Cu2F16 by Materials Project. United States. doi:10.17188/1269129.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba3Al2Cu2F16 by Materials Project". United States. doi:10.17188/1269129. https://www.osti.gov/servlets/purl/1269129. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269129,
title = {Materials Data on Ba3Al2Cu2F16 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba3Cu2Al2F16 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.71–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.27 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.14 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent AlF6 octahedra and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Cu–F bond distances ranging from 1.91–2.38 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent AlF6 octahedra and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Cu–F bond distances ranging from 1.89–2.49 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with four CuF6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Al–F bond distances ranging from 1.80–1.88 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Al–F bond distances ranging from 1.79–1.90 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, two Cu2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to two Ba2+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to three Ba2+ and one Al3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Al3+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cu2+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one Al3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and one Al3+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Cu2+ atom. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Cu2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom.},
doi = {10.17188/1269129},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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