Materials Data on Er2SiSO4 by Materials Project

doi:10.17188/1269102

Title: Materials Data on Er2SiSO4 by Materials Project

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Abstract

Er2SiSO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six O2- atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) Er–S bond lengths. There are a spread of Er–O bond distances ranging from 2.37–2.56 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six O2- atoms. Both Er–S bond lengths are 2.76 Å. There are a spread of Er–O bond distances ranging from 2.24–2.55 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. S2- is bonded in a 4-coordinate geometry to four Er3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one Si4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-555990

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; Er2SiSO4; Er-O-S-Si

OSTI Identifier:: 1269102

DOI:: https://doi.org/10.17188/1269102

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                    The Materials Project. Materials Data on Er2SiSO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269102.

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                    The Materials Project. Materials Data on Er2SiSO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269102

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                    The Materials Project. 2020.  
"Materials Data on Er2SiSO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269102.  https://www.osti.gov/servlets/purl/1269102. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1269102,

  title        = {Materials Data on Er2SiSO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Er2SiSO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six O2- atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) Er–S bond lengths. There are a spread of Er–O bond distances ranging from 2.37–2.56 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six O2- atoms. Both Er–S bond lengths are 2.76 Å. There are a spread of Er–O bond distances ranging from 2.24–2.55 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. S2- is bonded in a 4-coordinate geometry to four Er3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one Si4+ atom.},

  doi          = {10.17188/1269102},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269102

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