U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Al3(PO8)2 by Materials Project
Abstract
Al3(PO8)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Al3(PO8)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.75–2.03 Å. In the second Al site, Al is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.73–2.01 Å. In the third Al site, Al is bonded to five O atoms to form distorted AlO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.81–1.90 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 two equivalent AlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO5 trigonal bipyramid. There are a spread of P–O bond distancesmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1199889
- 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; Al3(PO8)2; Al-O-P
- OSTI Identifier:
- 1698480
- DOI:
- https://doi.org/10.17188/1698480
Citation Formats
The Materials Project. Materials Data on Al3(PO8)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1698480.
The Materials Project. Materials Data on Al3(PO8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1698480
The Materials Project. 2020.
"Materials Data on Al3(PO8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1698480. https://www.osti.gov/servlets/purl/1698480. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1698480,
title = {Materials Data on Al3(PO8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Al3(PO8)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Al3(PO8)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.75–2.03 Å. In the second Al site, Al is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.73–2.01 Å. In the third Al site, Al is bonded to five O atoms to form distorted AlO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.81–1.90 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 two equivalent AlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a linear geometry to one Al and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. The O–O bond length is 1.56 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Al and one O atom. The O–O bond length is 1.26 Å. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two Al and one O atom. The O–O bond length is 1.92 Å. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. The O–O bond length is 1.21 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Al atom. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom.},
doi = {10.17188/1698480},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}