Materials Data on ErSI by Materials Project

doi:10.17188/1747257

Title: Materials Data on ErSI by Materials Project

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Abstract

ErSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted trigonal planar geometry to three S2- and six I1- atoms. There are two shorter (2.59 Å) and one longer (2.60 Å) Er–S bond lengths. There are a spread of Er–I bond distances ranging from 3.61–3.65 Å. In the second Er3+ site, Er3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Er–S bond lengths are 2.59 Å. All Er–I bond lengths are 3.66 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Er3+ and six I1- atoms. There are two shorter (3.64 Å) and four longer (3.65 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Er3+ and six equivalent I1- atoms. All S–I bond lengths are 3.62 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Er3+ and six S2- atoms to form a mixture of distorted face and edge-sharingmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-05

Other Number(s):: mp-1212974

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; ErSI; Er-I-S

OSTI Identifier:: 1747257

DOI:: https://doi.org/10.17188/1747257

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                    The Materials Project. Materials Data on ErSI by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1747257.

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                    The Materials Project. Materials Data on ErSI by Materials Project.  United States.  doi:https://doi.org/10.17188/1747257

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                    The Materials Project. 2020.  
"Materials Data on ErSI by Materials Project".  United States.  doi:https://doi.org/10.17188/1747257.  https://www.osti.gov/servlets/purl/1747257. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1747257,

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

  author       = {The Materials Project},

  abstractNote = {ErSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted trigonal planar geometry to three S2- and six I1- atoms. There are two shorter (2.59 Å) and one longer (2.60 Å) Er–S bond lengths. There are a spread of Er–I bond distances ranging from 3.61–3.65 Å. In the second Er3+ site, Er3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Er–S bond lengths are 2.59 Å. All Er–I bond lengths are 3.66 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Er3+ and six I1- atoms. There are two shorter (3.64 Å) and four longer (3.65 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Er3+ and six equivalent I1- atoms. All S–I bond lengths are 3.62 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Er3+ and six S2- atoms to form a mixture of distorted face and edge-sharing IEr6S6 cuboctahedra. In the second I1- site, I1- is bonded to six equivalent Er3+ and six equivalent S2- atoms to form a mixture of distorted face and edge-sharing IEr6S6 cuboctahedra.},

  doi          = {10.17188/1747257},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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