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Title: Materials Data on Al3P8NO36 by Materials Project

Abstract

(Al3(PO4)8)2N2(O2)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four ammonia molecules; eight hydrogen peroxide molecules; and two Al3(PO4)8 sheets oriented in the (0, 0, 1) direction. In each Al3(PO4)8 sheet, 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 three PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P site, P is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.47 Å) and two longer (1.50 Å) P–O bond length. In the third P site, Pmore » is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) P–O bond length. 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 distorted bent 120 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. 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 single-bond geometry to one P and one O atom. The O–O bond length is 1.88 Å. In the seventh O site, O is bonded in a single-bond geometry to 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 water-like geometry to two O atoms. 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. In the thirteenth O site, O is bonded in a single-bond geometry to one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one P atom. In the sixteenth 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-1215146
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; Al3P8NO36; Al-N-O-P
OSTI Identifier:
1686016
DOI:
https://doi.org/10.17188/1686016

Citation Formats

The Materials Project. Materials Data on Al3P8NO36 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686016.
The Materials Project. Materials Data on Al3P8NO36 by Materials Project. United States. doi:https://doi.org/10.17188/1686016
The Materials Project. 2020. "Materials Data on Al3P8NO36 by Materials Project". United States. doi:https://doi.org/10.17188/1686016. https://www.osti.gov/servlets/purl/1686016. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1686016,
title = {Materials Data on Al3P8NO36 by Materials Project},
author = {The Materials Project},
abstractNote = {(Al3(PO4)8)2N2(O2)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four ammonia molecules; eight hydrogen peroxide molecules; and two Al3(PO4)8 sheets oriented in the (0, 0, 1) direction. In each Al3(PO4)8 sheet, 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 three PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P site, P is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.47 Å) and two longer (1.50 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) P–O bond length. 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 distorted bent 120 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. 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 single-bond geometry to one P and one O atom. The O–O bond length is 1.88 Å. In the seventh O site, O is bonded in a single-bond geometry to 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 water-like geometry to two O atoms. 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. In the thirteenth O site, O is bonded in a single-bond geometry to one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom.},
doi = {10.17188/1686016},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}