Materials Data on GdSO4F by Materials Project

doi:10.17188/1192179

Title: Materials Data on GdSO4F by Materials Project

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Abstract

GdSO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.61 Å. There are one shorter (2.25 Å) and one longer (2.26 Å) Gd–F bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. F1- is bonded in a distorted linear geometry to two equivalent Gd3+ atoms.

Authors:: The Materials Project

Publication Date:: Mon Aug 03 00:00:00 EDT 2020

Other Number(s):: mp-16801

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; GdSO4F; F-Gd-O-S

OSTI Identifier:: 1192179

DOI:: https://doi.org/10.17188/1192179

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                    The Materials Project. Materials Data on GdSO4F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192179.

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                    The Materials Project. Materials Data on GdSO4F by Materials Project.  United States.  doi:https://doi.org/10.17188/1192179

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                    The Materials Project. 2020.  
"Materials Data on GdSO4F by Materials Project".  United States.  doi:https://doi.org/10.17188/1192179.  https://www.osti.gov/servlets/purl/1192179. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1192179,

  title        = {Materials Data on GdSO4F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {GdSO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.61 Å. There are one shorter (2.25 Å) and one longer (2.26 Å) Gd–F bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. F1- is bonded in a distorted linear geometry to two equivalent Gd3+ atoms.},

  doi          = {10.17188/1192179},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Aug 03 00:00:00 EDT 2020},

  month        = {Mon Aug 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192179

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