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Title: Materials Data on Al2P2H4O11 by Materials Project

Abstract

(AlPH2O5)4O2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight water molecules and one AlPH2O5 framework. In the AlPH2O5 framework, there are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 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 a cornercorner with one AlO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are amore » spread of P–O bond distances ranging from 1.52–1.56 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are ten 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 distorted bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. 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 distorted trigonal non-coplanar geometry to one Al and two H atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al, one P, and one H atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom.« less

Authors:
Publication Date:
Other Number(s):
mp-706302
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; Al2P2H4O11; Al-H-O-P
OSTI Identifier:
1286160
DOI:
https://doi.org/10.17188/1286160

Citation Formats

The Materials Project. Materials Data on Al2P2H4O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286160.
The Materials Project. Materials Data on Al2P2H4O11 by Materials Project. United States. doi:https://doi.org/10.17188/1286160
The Materials Project. 2020. "Materials Data on Al2P2H4O11 by Materials Project". United States. doi:https://doi.org/10.17188/1286160. https://www.osti.gov/servlets/purl/1286160. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286160,
title = {Materials Data on Al2P2H4O11 by Materials Project},
author = {The Materials Project},
abstractNote = {(AlPH2O5)4O2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight water molecules and one AlPH2O5 framework. In the AlPH2O5 framework, there are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 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 a cornercorner with one AlO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are ten 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 distorted bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. 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 distorted trigonal non-coplanar geometry to one Al and two H atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al, one P, and one H atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom.},
doi = {10.17188/1286160},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}