Materials Data on NaAlH2CO5 by Materials Project

doi:10.17188/1280460

Title: Materials Data on NaAlH2CO5 by Materials Project

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Abstract

NaAl(OH)2CO3 crystallizes in the orthorhombic Imma 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 two shorter (2.39 Å) and four longer (2.51 Å) Na–O bond lengths. 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 (1.32 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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 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+, andmore » one H1+ atom.« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-644506

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; NaAlH2CO5; Al-C-H-Na-O

OSTI Identifier:: 1280460

DOI:: https://doi.org/10.17188/1280460

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                    The Materials Project. Materials Data on NaAlH2CO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280460.

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                    The Materials Project. Materials Data on NaAlH2CO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280460

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                    The Materials Project. 2020.  
"Materials Data on NaAlH2CO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280460.  https://www.osti.gov/servlets/purl/1280460. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1280460,

  title        = {Materials Data on NaAlH2CO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaAl(OH)2CO3 crystallizes in the orthorhombic Imma 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 two shorter (2.39 Å) and four longer (2.51 Å) Na–O bond lengths. 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 (1.32 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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 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.},

  doi          = {10.17188/1280460},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280460

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