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Title: Materials Data on AlH10C3N6OF5 by Materials Project

Abstract

AlC3N6H10OF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two AlC3N6H10OF5 ribbons oriented in the (0, 1, 0) direction. Al3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Al–O bond length is 1.94 Å. There are a spread of Al–F bond distances ranging from 1.78–1.87 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.38 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.38 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.36 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to twomore » C4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.08 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to one N3- and one F1- atom. The H–F bond length is 1.48 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.52 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a 3-coordinate geometry to one Al3+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Al3+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Al3+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-1215048
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; AlH10C3N6OF5; Al-C-F-H-N-O
OSTI Identifier:
1686552
DOI:
https://doi.org/10.17188/1686552

Citation Formats

The Materials Project. Materials Data on AlH10C3N6OF5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1686552.
The Materials Project. Materials Data on AlH10C3N6OF5 by Materials Project. United States. doi:https://doi.org/10.17188/1686552
The Materials Project. 2019. "Materials Data on AlH10C3N6OF5 by Materials Project". United States. doi:https://doi.org/10.17188/1686552. https://www.osti.gov/servlets/purl/1686552. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1686552,
title = {Materials Data on AlH10C3N6OF5 by Materials Project},
author = {The Materials Project},
abstractNote = {AlC3N6H10OF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two AlC3N6H10OF5 ribbons oriented in the (0, 1, 0) direction. Al3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Al–O bond length is 1.94 Å. There are a spread of Al–F bond distances ranging from 1.78–1.87 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.38 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.38 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.36 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.08 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to one N3- and one F1- atom. The H–F bond length is 1.48 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.52 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a 3-coordinate geometry to one Al3+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Al3+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Al3+ and one H1+ atom.},
doi = {10.17188/1686552},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}