skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba3Al2F12 by Materials Project

Abstract

Ba3Al2F12 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 2.71–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.75–2.85 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Al–F bond distances ranging from 1.79–1.88 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalentmore » Al3+ atoms. In the fourth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. 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 distorted single-bond geometry to three Ba2+ and one Al3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3361
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; Ba3Al2F12; Al-Ba-F
OSTI Identifier:
1206615
DOI:
10.17188/1206615

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba3Al2F12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206615.
Persson, Kristin, & Project, Materials. Materials Data on Ba3Al2F12 by Materials Project. United States. doi:10.17188/1206615.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba3Al2F12 by Materials Project". United States. doi:10.17188/1206615. https://www.osti.gov/servlets/purl/1206615. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1206615,
title = {Materials Data on Ba3Al2F12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba3Al2F12 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 2.71–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.75–2.85 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Al–F bond distances ranging from 1.79–1.88 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. 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 distorted single-bond geometry to three Ba2+ and one Al3+ atom.},
doi = {10.17188/1206615},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: