Materials Data on Er2S3 by Materials Project

doi:10.17188/1685617

Title: Materials Data on Er2S3 by Materials Project

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Abstract

Er2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.73–2.79 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.80–3.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Er3+ atoms to form a mixture of distorted edge and corner-sharing SEr5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Er3+ atoms to form a mixture of distorted edge and corner-sharing SEr5 square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to five Er3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1106290

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; Er2S3; Er-S

OSTI Identifier:: 1685617

DOI:: https://doi.org/10.17188/1685617

Citation Formats


                    The Materials Project. Materials Data on Er2S3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685617.

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                    The Materials Project. Materials Data on Er2S3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685617

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                    The Materials Project. 2020.  
"Materials Data on Er2S3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685617.  https://www.osti.gov/servlets/purl/1685617. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1685617,

  title        = {Materials Data on Er2S3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Er2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.73–2.79 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.80–3.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Er3+ atoms to form a mixture of distorted edge and corner-sharing SEr5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Er3+ atoms to form a mixture of distorted edge and corner-sharing SEr5 square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to five Er3+ atoms.},

  doi          = {10.17188/1685617},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1685617

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