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Title: Materials Data on AlP2CN3O10 by Materials Project

Abstract

CN3Al(PO5)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four guanidine molecules and two Al(PO5)2 sheets oriented in the (0, 0, 1) direction. In each Al(PO5)2 sheet, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.84–1.92 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 15–35°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

Publication Date:
Other Number(s):
mp-1214981
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; AlP2CN3O10; Al-C-N-O-P
OSTI Identifier:
1651637
DOI:
https://doi.org/10.17188/1651637

Citation Formats

The Materials Project. Materials Data on AlP2CN3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651637.
The Materials Project. Materials Data on AlP2CN3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1651637
The Materials Project. 2020. "Materials Data on AlP2CN3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1651637. https://www.osti.gov/servlets/purl/1651637. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1651637,
title = {Materials Data on AlP2CN3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {CN3Al(PO5)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four guanidine molecules and two Al(PO5)2 sheets oriented in the (0, 0, 1) direction. In each Al(PO5)2 sheet, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.84–1.92 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 15–35°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1651637},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}