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Title: Materials Data on AlP2H2O9 by Materials Project

Abstract

(AlP2(HO4)2)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of three water molecules and one AlP2(HO4)2 framework. In the AlP2(HO4)2 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 six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.92 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.93 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P site, Pmore » is bonded to four O atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 12–46°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are three 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 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the third O site, O is bonded in a linear geometry to one Al and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one P and one H 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 120 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P 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 120 degrees geometry to one P and one H atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom.« less

Publication Date:
Other Number(s):
mp-1198052
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; AlP2H2O9; Al-H-O-P
OSTI Identifier:
1725141
DOI:
https://doi.org/10.17188/1725141

Citation Formats

The Materials Project. Materials Data on AlP2H2O9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1725141.
The Materials Project. Materials Data on AlP2H2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1725141
The Materials Project. 2019. "Materials Data on AlP2H2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1725141. https://www.osti.gov/servlets/purl/1725141. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1725141,
title = {Materials Data on AlP2H2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {(AlP2(HO4)2)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of three water molecules and one AlP2(HO4)2 framework. In the AlP2(HO4)2 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 six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.92 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.93 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 12–46°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are three 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 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the third O site, O is bonded in a linear geometry to one Al and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one P and one H 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 120 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P 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 120 degrees geometry to one P and one H atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom.},
doi = {10.17188/1725141},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}