Materials Data on YSI by Materials Project

doi:10.17188/1721968

Title: Materials Data on YSI by Materials Project

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Abstract

YSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a trigonal planar geometry to three S2- and six I1- atoms. There are one shorter (2.62 Å) and two longer (2.63 Å) Y–S bond lengths. There are two shorter (3.64 Å) and four longer (3.68 Å) Y–I bond lengths. In the second Y3+ site, Y3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Y–S bond lengths are 2.62 Å. All Y–I bond lengths are 3.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Y3+ and six I1- atoms. There are four shorter (3.68 Å) and two longer (3.69 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Y3+ and six equivalent I1- atoms. All S–I bond lengths are 3.65 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Y3+ and six S2- atoms to form a mixture of distorted edge andmore »« less

Publication Date:: 2020-05-01

Other Number(s):: mp-1207611

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; crystal structure; I-S-Y; YSI

OSTI Identifier:: 1721968

DOI:: https://doi.org/10.17188/1721968

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                    Materials Data on YSI by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1721968.

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                    Materials Data on YSI by Materials Project.  United States.  doi:https://doi.org/10.17188/1721968

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                    2020.  
"Materials Data on YSI by Materials Project".  United States.  doi:https://doi.org/10.17188/1721968.  https://www.osti.gov/servlets/purl/1721968. Pub date:Fri May 01 20:00:00 EDT 2020

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@article{osti_1721968,

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

  
  abstractNote = {YSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a trigonal planar geometry to three S2- and six I1- atoms. There are one shorter (2.62 Å) and two longer (2.63 Å) Y–S bond lengths. There are two shorter (3.64 Å) and four longer (3.68 Å) Y–I bond lengths. In the second Y3+ site, Y3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Y–S bond lengths are 2.62 Å. All Y–I bond lengths are 3.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Y3+ and six I1- atoms. There are four shorter (3.68 Å) and two longer (3.69 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Y3+ and six equivalent I1- atoms. All S–I bond lengths are 3.65 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Y3+ and six S2- atoms to form a mixture of distorted edge and face-sharing IY6S6 cuboctahedra. In the second I1- site, I1- is bonded to six equivalent Y3+ and six equivalent S2- atoms to form a mixture of distorted edge and face-sharing IY6S6 cuboctahedra.},

  doi          = {10.17188/1721968},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1721968

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