Materials Data on Y6Al2SiS14 by Materials Project

doi:10.17188/1743739

Title: Materials Data on Y6Al2SiS14 by Materials Project

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Abstract

Y6Al2SiS14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–2.97 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.09 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.42 Å) and three longer (2.49 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.23 Å) and three longer (2.26 Å) Al–S bond lengths. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. All Si–S bond lengths are 2.14 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the second S2- site, S2- is bonded to three equivalent Y3+ and onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1216157

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; Y6Al2SiS14; Al-S-Si-Y

OSTI Identifier:: 1743739

DOI:: https://doi.org/10.17188/1743739

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                    The Materials Project. Materials Data on Y6Al2SiS14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1743739.

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                    The Materials Project. Materials Data on Y6Al2SiS14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1743739

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                    The Materials Project. 2020.  
"Materials Data on Y6Al2SiS14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1743739.  https://www.osti.gov/servlets/purl/1743739. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1743739,

  title        = {Materials Data on Y6Al2SiS14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Y6Al2SiS14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–2.97 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.09 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.42 Å) and three longer (2.49 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.23 Å) and three longer (2.26 Å) Al–S bond lengths. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. All Si–S bond lengths are 2.14 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the second S2- site, S2- is bonded to three equivalent Y3+ and one Al3+ atom to form distorted corner-sharing SY3Al tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded to three Y3+ and one Al3+ atom to form distorted SY3Al trigonal pyramids that share corners with three SY3Si tetrahedra and edges with two equivalent SY3Al trigonal pyramids.},

  doi          = {10.17188/1743739},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1743739

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