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Title: Materials Data on Ba3TiAl10O20 by Materials Project

Abstract

Ba3TiAl10O20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.69 Å) and four longer (2.80 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.18 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent AlO6 octahedra. There is two shorter (1.92 Å) and four longer (1.99 Å) Ti–O bond length. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Al–O bond distances ranging from 1.75–1.82 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with sixmore » AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Al–O bond distances ranging from 1.93–2.01 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti4+, and two Al3+ atoms.« less

Publication Date:
Other Number(s):
mp-1228063
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; Ba3TiAl10O20; Al-Ba-O-Ti
OSTI Identifier:
1727172
DOI:
https://doi.org/10.17188/1727172

Citation Formats

The Materials Project. Materials Data on Ba3TiAl10O20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1727172.
The Materials Project. Materials Data on Ba3TiAl10O20 by Materials Project. United States. doi:https://doi.org/10.17188/1727172
The Materials Project. 2020. "Materials Data on Ba3TiAl10O20 by Materials Project". United States. doi:https://doi.org/10.17188/1727172. https://www.osti.gov/servlets/purl/1727172. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1727172,
title = {Materials Data on Ba3TiAl10O20 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3TiAl10O20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.69 Å) and four longer (2.80 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.18 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent AlO6 octahedra. There is two shorter (1.92 Å) and four longer (1.99 Å) Ti–O bond length. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Al–O bond distances ranging from 1.75–1.82 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Al–O bond distances ranging from 1.93–2.01 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti4+, and two Al3+ atoms.},
doi = {10.17188/1727172},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}