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Title: Materials Data on NaAlH2CO5 by Materials Project

Abstract

NaAl(OH)2CO3 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two equivalent NaO6 octahedra and edges with four equivalent AlO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent AlO6 octahedra and edges with four equivalent NaO6 octahedra. There is four shorter (1.90 Å) and two longer (1.95 Å) Al–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are two 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 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second O2- site, O2- is bondedmore » in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Al3+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-699136
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; NaAlH2CO5; Al-C-H-Na-O
OSTI Identifier:
1285453
DOI:
10.17188/1285453

Citation Formats

The Materials Project. Materials Data on NaAlH2CO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285453.
The Materials Project. Materials Data on NaAlH2CO5 by Materials Project. United States. doi:10.17188/1285453.
The Materials Project. 2020. "Materials Data on NaAlH2CO5 by Materials Project". United States. doi:10.17188/1285453. https://www.osti.gov/servlets/purl/1285453. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1285453,
title = {Materials Data on NaAlH2CO5 by Materials Project},
author = {The Materials Project},
abstractNote = {NaAl(OH)2CO3 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two equivalent NaO6 octahedra and edges with four equivalent AlO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent AlO6 octahedra and edges with four equivalent NaO6 octahedra. There is four shorter (1.90 Å) and two longer (1.95 Å) Al–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are two 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 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Al3+, and one H1+ atom.},
doi = {10.17188/1285453},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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