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Title: Materials Data on NaAlH22C10(NO6)2 by Materials Project

Abstract

NaAlC7H13(NO6)2CH2CH3CH4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrogen carbon molecule, one methane molecule, one methane molecule, and one NaAlC7H13(NO6)2 cluster. In the NaAlC7H13(NO6)2 cluster, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.49 Å. Al3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.22 Å) Al–O bond length. There are seven inequivalent C+0.40+ sites. In the first C+0.40+ site, C+0.40+ is bonded in a distorted trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.05 Å. There are one shorter (0.84 Å) and one longer (1.14 Å) C–O bond lengths. In the second C+0.40+ site, C+0.40+ is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. The C–H bond length is 1.60 Å. There is one shorter (1.24 Å) and one longer (1.95 Å) C–O bond length. In the third C+0.40+ site, C+0.40+ is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. The C–H bond length is 1.01 Å. There is one shorter (1.68more » Å) and one longer (1.89 Å) C–O bond length. In the fourth C+0.40+ site, C+0.40+ is bonded in a distorted single-bond geometry to one H1+ and two O2- atoms. The C–H bond length is 0.81 Å. There is one shorter (1.75 Å) and one longer (1.90 Å) C–O bond length. In the fifth C+0.40+ site, C+0.40+ is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. The C–H bond length is 1.38 Å. There is one shorter (1.19 Å) and one longer (1.86 Å) C–O bond length. In the sixth C+0.40+ site, C+0.40+ is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. The C–H bond length is 1.13 Å. There is one shorter (0.83 Å) and one longer (1.24 Å) C–O bond length. In the seventh C+0.40+ site, C+0.40+ is bonded in a 3-coordinate geometry to two N3- and one H1+ atom. There is one shorter (0.88 Å) and one longer (1.45 Å) C–N bond length. The C–H bond length is 1.00 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one C+0.40+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 0.66–1.56 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one C+0.40+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.08–1.59 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fifth H1+ site, H1+ is bonded in a distorted L-shaped geometry to one C+0.40+ and one O2- atom. The H–O bond length is 1.65 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ 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 distorted single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a bent 150 degrees geometry to one N3- and one O2- atom. The H–O bond length is 1.47 Å. In the tenth H1+ site, H1+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.40 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted L-shaped geometry to two N3- atoms. In the twelfth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one C+0.40+ and one O2- atom. The H–O bond length is 1.59 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C+0.40+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C+0.40+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C+0.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.40+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one C+0.40+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one C+0.40+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one C+0.40+ and one H1+ atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to one C+0.40+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+0.40+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one C+0.40+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one C+0.40+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to one C+0.40+ and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1173817
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaAlH22C10(NO6)2; Al-C-H-N-Na-O
OSTI Identifier:
1758575
DOI:
https://doi.org/10.17188/1758575

Citation Formats

The Materials Project. Materials Data on NaAlH22C10(NO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758575.
The Materials Project. Materials Data on NaAlH22C10(NO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1758575
The Materials Project. 2020. "Materials Data on NaAlH22C10(NO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1758575. https://www.osti.gov/servlets/purl/1758575. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758575,
title = {Materials Data on NaAlH22C10(NO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaAlC7H13(NO6)2CH2CH3CH4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrogen carbon molecule, one methane molecule, one methane molecule, and one NaAlC7H13(NO6)2 cluster. In the NaAlC7H13(NO6)2 cluster, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.49 Å. Al3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.22 Å) Al–O bond length. There are seven inequivalent C+0.40+ sites. In the first C+0.40+ site, C+0.40+ is bonded in a distorted trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.05 Å. There are one shorter (0.84 Å) and one longer (1.14 Å) C–O bond lengths. In the second C+0.40+ site, C+0.40+ is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. The C–H bond length is 1.60 Å. There is one shorter (1.24 Å) and one longer (1.95 Å) C–O bond length. In the third C+0.40+ site, C+0.40+ is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. The C–H bond length is 1.01 Å. There is one shorter (1.68 Å) and one longer (1.89 Å) C–O bond length. In the fourth C+0.40+ site, C+0.40+ is bonded in a distorted single-bond geometry to one H1+ and two O2- atoms. The C–H bond length is 0.81 Å. There is one shorter (1.75 Å) and one longer (1.90 Å) C–O bond length. In the fifth C+0.40+ site, C+0.40+ is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. The C–H bond length is 1.38 Å. There is one shorter (1.19 Å) and one longer (1.86 Å) C–O bond length. In the sixth C+0.40+ site, C+0.40+ is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. The C–H bond length is 1.13 Å. There is one shorter (0.83 Å) and one longer (1.24 Å) C–O bond length. In the seventh C+0.40+ site, C+0.40+ is bonded in a 3-coordinate geometry to two N3- and one H1+ atom. There is one shorter (0.88 Å) and one longer (1.45 Å) C–N bond length. The C–H bond length is 1.00 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one C+0.40+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 0.66–1.56 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one C+0.40+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.08–1.59 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fifth H1+ site, H1+ is bonded in a distorted L-shaped geometry to one C+0.40+ and one O2- atom. The H–O bond length is 1.65 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ 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 distorted single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a bent 150 degrees geometry to one N3- and one O2- atom. The H–O bond length is 1.47 Å. In the tenth H1+ site, H1+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.40 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted L-shaped geometry to two N3- atoms. In the twelfth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one C+0.40+ and one O2- atom. The H–O bond length is 1.59 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C+0.40+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C+0.40+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C+0.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.40+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one C+0.40+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one C+0.40+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one C+0.40+ and one H1+ atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to one C+0.40+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+0.40+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one C+0.40+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one C+0.40+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to one C+0.40+ and one H1+ atom.},
doi = {10.17188/1758575},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}