Materials Data on NaH2SNO3 by Materials Project

doi:10.17188/1728883

Title: Materials Data on NaH2SNO3 by Materials Project

Abstract

Na3N2H4S3O9NH2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one Na3N2H4S3O9 framework. In the Na3N2H4S3O9 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.94 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to one S2- and seven O2- atoms. The Na–S bond length is 3.19 Å. There are a spread of Na–O bond distances ranging from 2.33–2.94 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. The N–H bond length is 1.06 Å. The N–S bond length is 1.52 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.04 Å) and one longer (1.06 Å) N–Hmore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-1180298

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; NaH2SNO3; H-N-Na-O-S

OSTI Identifier:: 1728883

DOI:: https://doi.org/10.17188/1728883

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                    The Materials Project. Materials Data on NaH2SNO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1728883.

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                    The Materials Project. Materials Data on NaH2SNO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728883

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                    The Materials Project. 2020.  
"Materials Data on NaH2SNO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728883.  https://www.osti.gov/servlets/purl/1728883. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1728883,

  title        = {Materials Data on NaH2SNO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3N2H4S3O9NH2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one Na3N2H4S3O9 framework. In the Na3N2H4S3O9 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.94 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to one S2- and seven O2- atoms. The Na–S bond length is 3.19 Å. There are a spread of Na–O bond distances ranging from 2.33–2.94 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. The N–H bond length is 1.06 Å. The N–S bond length is 1.52 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. The N–S bond length is 1.82 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N5+ and one O2- atom. The H–O bond length is 1.70 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is two shorter (1.48 Å) and one longer (1.71 Å) S–O bond length. In the second S2- site, S2- is bonded in a single-bond geometry to one Na1+ and one O2- atom. The S–O bond length is 1.67 Å. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to one N5+ and three O2- atoms. All S–O bond lengths are 1.45 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two S2- atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one O2- atom. The O–O bond length is 1.39 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Na1+ and one O2- atom. The O–O bond length is 1.42 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two O2- atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2- atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2- atom.},

  doi          = {10.17188/1728883},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)