U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AlPO4 by Materials Project
Abstract
AlPO4 is low (alpha) Cristobalite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.
- Publication Date:
- Other Number(s):
- mp-555941
- 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-O-P; AlPO4; crystal structure
- OSTI Identifier:
- 1269071
- DOI:
- https://doi.org/10.17188/1269071
Citation Formats
Materials Data on AlPO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269071.
Materials Data on AlPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1269071
2020.
"Materials Data on AlPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1269071. https://www.osti.gov/servlets/purl/1269071. Pub date:Thu Apr 30 20:00:00 EDT 2020
@article{osti_1269071,
title = {Materials Data on AlPO4 by Materials Project},
abstractNote = {AlPO4 is low (alpha) Cristobalite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.},
doi = {10.17188/1269071},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}