Materials Data on Na4Al4H10O13 by Materials Project

doi:10.17188/1291131

Title: Materials Data on Na4Al4H10O13 by Materials Project

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Abstract

Na4Al4H10O13 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.37–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.01 Å. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. There are three 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 0.98 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. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-758693

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; Na4Al4H10O13; Al-H-Na-O

OSTI Identifier:: 1291131

DOI:: https://doi.org/10.17188/1291131

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                    The Materials Project. Materials Data on Na4Al4H10O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291131.

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                    The Materials Project. Materials Data on Na4Al4H10O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291131

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                    The Materials Project. 2020.  
"Materials Data on Na4Al4H10O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291131.  https://www.osti.gov/servlets/purl/1291131. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1291131,

  title        = {Materials Data on Na4Al4H10O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na4Al4H10O13 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.37–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.01 Å. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. There are three 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 0.98 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. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to four Na1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three Na1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two equivalent Al3+ atoms.},

  doi          = {10.17188/1291131},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1291131

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