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

Title: Materials Data on Al5BO9 by Materials Project

Abstract

Al5BO9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO6 octahedra, corners with two equivalent AlO5 trigonal bipyramids, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–56°. There is two shorter (1.75 Å) and two longer (1.79 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.77–2.23 Å. In the fourth Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, edges with two equivalentmore » AlO6 octahedra, and an edgeedge with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–O bond distances ranging from 1.78–2.17 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded to four Al3+ atoms to form corner-sharing OAl4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-3281
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; Al5BO9; Al-B-O
OSTI Identifier:
1206387
DOI:
https://doi.org/10.17188/1206387

Citation Formats

The Materials Project. Materials Data on Al5BO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206387.
The Materials Project. Materials Data on Al5BO9 by Materials Project. United States. doi:https://doi.org/10.17188/1206387
The Materials Project. 2020. "Materials Data on Al5BO9 by Materials Project". United States. doi:https://doi.org/10.17188/1206387. https://www.osti.gov/servlets/purl/1206387. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1206387,
title = {Materials Data on Al5BO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Al5BO9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO6 octahedra, corners with two equivalent AlO5 trigonal bipyramids, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–56°. There is two shorter (1.75 Å) and two longer (1.79 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.77–2.23 Å. In the fourth Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–O bond distances ranging from 1.78–2.17 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded to four Al3+ atoms to form corner-sharing OAl4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom.},
doi = {10.17188/1206387},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}