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Title: Materials Data on Ba6Tb2Al4O15 by Materials Project

Abstract

Ba6Tb2Al4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.08 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.98 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six AlO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.25–2.44 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–38°. All Al–Omore » bond lengths are 1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent TbO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Tb3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Tb3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Tb3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Tb3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Tb3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Tb3+, and one Al3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1214513
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; Ba6Tb2Al4O15; Al-Ba-O-Tb
OSTI Identifier:
1681023
DOI:
https://doi.org/10.17188/1681023

Citation Formats

The Materials Project. Materials Data on Ba6Tb2Al4O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681023.
The Materials Project. Materials Data on Ba6Tb2Al4O15 by Materials Project. United States. doi:https://doi.org/10.17188/1681023
The Materials Project. 2020. "Materials Data on Ba6Tb2Al4O15 by Materials Project". United States. doi:https://doi.org/10.17188/1681023. https://www.osti.gov/servlets/purl/1681023. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1681023,
title = {Materials Data on Ba6Tb2Al4O15 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6Tb2Al4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.08 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.98 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six AlO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.25–2.44 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–38°. All Al–O bond lengths are 1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent TbO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Tb3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Tb3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Tb3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Tb3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Tb3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Tb3+, and one Al3+ atom.},
doi = {10.17188/1681023},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}