Materials Data on NaPr2S2O8F3 by Materials Project

doi:10.17188/1271609

Title: Materials Data on NaPr2S2O8F3 by Materials Project

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Abstract

NaPr2S2O8F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.48 Å) and two longer (2.62 Å) Na–O bond lengths. There are one shorter (2.34 Å) and two longer (2.59 Å) Na–F bond lengths. Pr3+ is bonded in a 10-coordinate geometry to six O2- and four F1- atoms. There are a spread of Pr–O bond distances ranging from 2.52–2.72 Å. There are a spread of Pr–F bond distances ranging from 2.37–2.57 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pr3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+, one S6+, and one F1- atom. The O–F bond length is 2.56 Å. In the fourth O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-560673

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; NaPr2S2O8F3; F-Na-O-Pr-S

OSTI Identifier:: 1271609

DOI:: https://doi.org/10.17188/1271609

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                    The Materials Project. Materials Data on NaPr2S2O8F3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271609.

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                    The Materials Project. Materials Data on NaPr2S2O8F3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271609

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                    The Materials Project. 2020.  
"Materials Data on NaPr2S2O8F3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271609.  https://www.osti.gov/servlets/purl/1271609. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1271609,

  title        = {Materials Data on NaPr2S2O8F3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaPr2S2O8F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.48 Å) and two longer (2.62 Å) Na–O bond lengths. There are one shorter (2.34 Å) and two longer (2.59 Å) Na–F bond lengths. Pr3+ is bonded in a 10-coordinate geometry to six O2- and four F1- atoms. There are a spread of Pr–O bond distances ranging from 2.52–2.72 Å. There are a spread of Pr–F bond distances ranging from 2.37–2.57 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pr3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+, one S6+, and one F1- atom. The O–F bond length is 2.56 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pr3+, and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, three equivalent Pr3+, and one O2- atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Pr3+ atoms.},

  doi          = {10.17188/1271609},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1271609

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