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Title: Materials Data on Na3AlH10C6O17 by Materials Project

Abstract

Na3AlH8(C3O8)2H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight water molecules and one Na3AlH8(C3O8)2 framework. In the Na3AlH8(C3O8)2 framework, there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.48 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one AlO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Na–O bond distances ranging from 2.47–2.53 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.87 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–O bondmore » distances ranging from 1.88–1.94 Å. There are six inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are eight inequivalent H1+ sites. In the first 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 second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Al3+, and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-698350
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; Na3AlH10C6O17; Al-C-H-Na-O
OSTI Identifier:
1285326
DOI:
10.17188/1285326

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na3AlH10C6O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285326.
Persson, Kristin, & Project, Materials. Materials Data on Na3AlH10C6O17 by Materials Project. United States. doi:10.17188/1285326.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na3AlH10C6O17 by Materials Project". United States. doi:10.17188/1285326. https://www.osti.gov/servlets/purl/1285326. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285326,
title = {Materials Data on Na3AlH10C6O17 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na3AlH8(C3O8)2H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight water molecules and one Na3AlH8(C3O8)2 framework. In the Na3AlH8(C3O8)2 framework, there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.48 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one AlO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Na–O bond distances ranging from 2.47–2.53 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.87 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–O bond distances ranging from 1.88–1.94 Å. There are six inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are eight inequivalent H1+ sites. In the first 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 second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Al3+, and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.},
doi = {10.17188/1285326},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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