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Title: Materials Data on AlCNO5 by Materials Project

Abstract

(AlCO5)2N2 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four ammonia molecules and two AlCO5 ribbons oriented in the (0, 0, 1) direction. In each AlCO5 ribbon, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There is four shorter (1.87 Å) and two longer (1.96 Å) Al–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Al3+ atoms.

Publication Date:
Other Number(s):
mp-1189152
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; AlCNO5; Al-C-N-O
OSTI Identifier:
1706808
DOI:
https://doi.org/10.17188/1706808

Citation Formats

The Materials Project. Materials Data on AlCNO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1706808.
The Materials Project. Materials Data on AlCNO5 by Materials Project. United States. doi:https://doi.org/10.17188/1706808
The Materials Project. 2020. "Materials Data on AlCNO5 by Materials Project". United States. doi:https://doi.org/10.17188/1706808. https://www.osti.gov/servlets/purl/1706808. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1706808,
title = {Materials Data on AlCNO5 by Materials Project},
author = {The Materials Project},
abstractNote = {(AlCO5)2N2 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four ammonia molecules and two AlCO5 ribbons oriented in the (0, 0, 1) direction. In each AlCO5 ribbon, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There is four shorter (1.87 Å) and two longer (1.96 Å) Al–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Al3+ atoms.},
doi = {10.17188/1706808},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}