U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaAl3(PO7)2 by Materials Project
Abstract
BaAl3(PO7)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six PO4 tetrahedra and faces with six AlO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–2.94 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two PO4 tetrahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two PO4 tetrahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra and corners with three AlO6 octahedra. Themore »
- Publication Date:
- Other Number(s):
- mp-1214482
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Al-Ba-O-P; BaAl3(PO7)2; crystal structure
- OSTI Identifier:
- 1699669
- DOI:
- https://doi.org/10.17188/1699669
Citation Formats
Materials Data on BaAl3(PO7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699669.
Materials Data on BaAl3(PO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1699669
2020.
"Materials Data on BaAl3(PO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1699669. https://www.osti.gov/servlets/purl/1699669. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1699669,
title = {Materials Data on BaAl3(PO7)2 by Materials Project},
abstractNote = {BaAl3(PO7)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six PO4 tetrahedra and faces with six AlO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–2.94 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two PO4 tetrahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO6 octahedra, corners with two PO4 tetrahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two equivalent Al atoms. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two Al atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two Al atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ba and two equivalent Al atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one P atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one P atom.},
doi = {10.17188/1699669},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}