Materials Data on NaLaH2S2O9 by Materials Project

doi:10.17188/1283334

Title: Materials Data on NaLaH2S2O9 by Materials Project

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Abstract

NaLaH2S2O9 crystallizes in the trigonal P3_1 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 2.47–2.71 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.72 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S6+ site, 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and onemore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-677384

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; NaLaH2S2O9; H-La-Na-O-S

OSTI Identifier:: 1283334

DOI:: https://doi.org/10.17188/1283334

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                    The Materials Project. Materials Data on NaLaH2S2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283334.

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                    The Materials Project. Materials Data on NaLaH2S2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283334

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                    The Materials Project. 2020.  
"Materials Data on NaLaH2S2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283334.  https://www.osti.gov/servlets/purl/1283334. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1283334,

  title        = {Materials Data on NaLaH2S2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaLaH2S2O9 crystallizes in the trigonal P3_1 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 2.47–2.71 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.72 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S6+ site, 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one S6+ atom.},

  doi          = {10.17188/1283334},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1283334

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