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Title: Materials Data on Al3(PO8)2 by Materials Project

Abstract

(Al3P2O15)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one Al3P2O15 framework. In the Al3P2O15 framework, 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 two equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Al–O bond distances ranging from 1.81–1.95 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Al–O bond distances ranging from 1.84–1.97 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight 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 secondmore » 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 single-bond geometry to one Al atom. In the fourth O site, O is bonded in a linear geometry to two equivalent Al atoms. 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 two equivalent Al atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Al atom.« less

Publication Date:
Other Number(s):
mp-1229262
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; Al3(PO8)2; Al-O-P
OSTI Identifier:
1729163
DOI:
https://doi.org/10.17188/1729163

Citation Formats

The Materials Project. Materials Data on Al3(PO8)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729163.
The Materials Project. Materials Data on Al3(PO8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1729163
The Materials Project. 2020. "Materials Data on Al3(PO8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1729163. https://www.osti.gov/servlets/purl/1729163. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1729163,
title = {Materials Data on Al3(PO8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(Al3P2O15)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one Al3P2O15 framework. In the Al3P2O15 framework, 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 two equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Al–O bond distances ranging from 1.81–1.95 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Al–O bond distances ranging from 1.84–1.97 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight 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 single-bond geometry to one Al atom. In the fourth O site, O is bonded in a linear geometry to two equivalent Al atoms. 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 two equivalent Al atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Al atom.},
doi = {10.17188/1729163},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}