Materials Data on Na3CaAl3Si3SO16 by Materials Project

doi:10.17188/1677087

Title: Materials Data on Na3CaAl3Si3SO16 by Materials Project

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Abstract

Na3CaAl3Si3SO16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.35 Å) and two longer (2.36 Å) Na–O bond lengths. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.42 Å) and three longer (2.59 Å) Ca–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.77 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.51 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1173736

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; Na3CaAl3Si3SO16; Al-Ca-Na-O-S-Si

OSTI Identifier:: 1677087

DOI:: https://doi.org/10.17188/1677087

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                    The Materials Project. Materials Data on Na3CaAl3Si3SO16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677087.

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                    The Materials Project. Materials Data on Na3CaAl3Si3SO16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677087

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                    The Materials Project. 2020.  
"Materials Data on Na3CaAl3Si3SO16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677087.  https://www.osti.gov/servlets/purl/1677087. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1677087,

  title        = {Materials Data on Na3CaAl3Si3SO16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3CaAl3Si3SO16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.35 Å) and two longer (2.36 Å) Na–O bond lengths. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.42 Å) and three longer (2.59 Å) Ca–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.77 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.51 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom.},

  doi          = {10.17188/1677087},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1677087

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