Materials Data on Na8Al6Si6SO28 by Materials Project

doi:10.17188/1207919

Title: Materials Data on Na8Al6Si6SO28 by Materials Project

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Abstract

Na8Al6Si6SO28 crystallizes in the cubic P23 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–3.00 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share a cornercorner with one SO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.36 Å) Na–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with two equivalent NaO4 trigonal pyramids. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with two equivalent NaO4 trigonal pyramids. All Si–O bond lengths are 1.64 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent NaO4 trigonal pyramids. All S–O bond lengths are 1.49more »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-41734

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; Na8Al6Si6SO28; Al-Na-O-S-Si

OSTI Identifier:: 1207919

DOI:: https://doi.org/10.17188/1207919

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                    The Materials Project. Materials Data on Na8Al6Si6SO28 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207919.

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                    The Materials Project. Materials Data on Na8Al6Si6SO28 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207919

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                    The Materials Project. 2020.  
"Materials Data on Na8Al6Si6SO28 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207919.  https://www.osti.gov/servlets/purl/1207919. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1207919,

  title        = {Materials Data on Na8Al6Si6SO28 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na8Al6Si6SO28 crystallizes in the cubic P23 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–3.00 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share a cornercorner with one SO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.36 Å) Na–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with two equivalent NaO4 trigonal pyramids. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with two equivalent NaO4 trigonal pyramids. All Si–O bond lengths are 1.64 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent NaO4 trigonal pyramids. All S–O bond lengths are 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom.},

  doi          = {10.17188/1207919},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1207919

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