Materials Data on NaGdH2S2O9 by Materials Project

doi:10.17188/1270847

Title: Materials Data on NaGdH2S2O9 by Materials Project

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Abstract

NaGdH2S2O9 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.91 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.43–2.51 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Gd3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Gd3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Gd3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Gd3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-559407

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; NaGdH2S2O9; Gd-H-Na-O-S

OSTI Identifier:: 1270847

DOI:: https://doi.org/10.17188/1270847

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                    The Materials Project. Materials Data on NaGdH2S2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270847.

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                    The Materials Project. Materials Data on NaGdH2S2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270847

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                    The Materials Project. 2020.  
"Materials Data on NaGdH2S2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270847.  https://www.osti.gov/servlets/purl/1270847. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1270847,

  title        = {Materials Data on NaGdH2S2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaGdH2S2O9 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.91 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.43–2.51 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Gd3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Gd3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Gd3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Gd3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two equivalent H1+ atoms.},

  doi          = {10.17188/1270847},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1270847

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