Materials Data on Er3S2OF3 by Materials Project

doi:10.17188/1749323

Title: Materials Data on Er3S2OF3 by Materials Project

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Abstract

Er3S2OF3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Er–O bond lengths are 2.28 Å. There are a spread of Er–F bond distances ranging from 2.28–2.34 Å. In the second Er3+ site, Er3+ is bonded in a 2-coordinate geometry to five S2-, one O2-, and one F1- atom. There are a spread of Er–S bond distances ranging from 2.75–2.91 Å. The Er–O bond length is 2.15 Å. The Er–F bond length is 2.28 Å. In the third Er3+ site, Er3+ is bonded in a 2-coordinate geometry to five S2- and two F1- atoms. There are a spread of Er–S bond distances ranging from 2.72–2.86 Å. Both Er–F bond lengths are 2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. O2- is bonded in a 3-coordinate geometry to three Er3+ atoms. There are three inequivalent F1- sites. In the firstmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1225708

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; Er3S2OF3; Er-F-O-S

OSTI Identifier:: 1749323

DOI:: https://doi.org/10.17188/1749323

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                    The Materials Project. Materials Data on Er3S2OF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749323.

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                    The Materials Project. Materials Data on Er3S2OF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749323

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                    The Materials Project. 2020.  
"Materials Data on Er3S2OF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749323.  https://www.osti.gov/servlets/purl/1749323. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1749323,

  title        = {Materials Data on Er3S2OF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Er3S2OF3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Er–O bond lengths are 2.28 Å. There are a spread of Er–F bond distances ranging from 2.28–2.34 Å. In the second Er3+ site, Er3+ is bonded in a 2-coordinate geometry to five S2-, one O2-, and one F1- atom. There are a spread of Er–S bond distances ranging from 2.75–2.91 Å. The Er–O bond length is 2.15 Å. The Er–F bond length is 2.28 Å. In the third Er3+ site, Er3+ is bonded in a 2-coordinate geometry to five S2- and two F1- atoms. There are a spread of Er–S bond distances ranging from 2.72–2.86 Å. Both Er–F bond lengths are 2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. O2- is bonded in a 3-coordinate geometry to three Er3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ atoms.},

  doi          = {10.17188/1749323},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1749323

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